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N-[(5-methylfuran-2-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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ChemBase ID:
320299
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Molecular Formular:
C22H30N4O2
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Molecular Mass:
382.4992
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Monoisotopic Mass:
382.23687622
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCCC1
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCCC1
InChI:
InChI=1S/C22H30N4O2/c1-3-11-26-20-10-8-17(23-15-18-9-7-16(2)28-18)14-19(20)21(24-26)22(27)25-12-5-4-6-13-25/h3,7,9,17,23H,1,4-6,8,10-15H2,2H3
InChIKey:
OSMUPPRQWMHUIM-UHFFFAOYSA-N
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Cite this record
CBID:320299 http://www.chembase.cn/molecule-320299.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-methylfuran-2-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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IUPAC Traditional name
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N-[(5-methylfuran-2-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
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Synonyms
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1-allyl-N-[(5-methyl-2-furyl)methyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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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)
H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.16557586
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LogD (pH = 7.4)
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1.8876559
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Log P
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2.8061736
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Molar Refractivity
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122.5344 cm3
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Polarizability
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41.811604 Å3
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Polar Surface Area
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63.3 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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2.32
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LOG S
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-5.1
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Polar Surface Area
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63.3 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent