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(1-methyl-5-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
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ChemBase ID:
460108
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Molecular Formular:
C18H29N5O2
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Molecular Mass:
347.45516
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Monoisotopic Mass:
347.23212519
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SMILES and InChIs
SMILES:
c12c(n(nc1CO)C)CCN(C(=O)C1N(CC3(C1)CCNCC3)C)C2
Canonical SMILES:
OCc1nn(c2c1CN(CC2)C(=O)C1CC2(CN1C)CCNCC2)C
InChI:
InChI=1S/C18H29N5O2/c1-21-12-18(4-6-19-7-5-18)9-16(21)17(25)23-8-3-15-13(10-23)14(11-24)20-22(15)2/h16,19,24H,3-12H2,1-2H3
InChIKey:
AJVZVFAKABDMEH-UHFFFAOYSA-N
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Cite this record
CBID:460108 http://www.chembase.cn/molecule-460108.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1-methyl-5-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
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IUPAC Traditional name
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(1-methyl-5-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
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Synonyms
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{1-methyl-5-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.9748955
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-7.2483497
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LogD (pH = 7.4)
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-5.0028434
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Log P
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-1.2730111
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Molar Refractivity
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108.1817 cm3
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Polarizability
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37.377724 Å3
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Polar Surface Area
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73.63 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-1.32
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LOG S
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-1.92
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Polar Surface Area
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73.63 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent