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2-(3-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxymethyl)pyridine
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ChemBase ID:
450026
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Molecular Formular:
C22H26N4O
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Molecular Mass:
362.46804
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Monoisotopic Mass:
362.21066147
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SMILES and InChIs
SMILES:
c12c(n[nH]c1CCN(C2)Cc1cc(OCc2ncccc2)ccc1)C(C)C
Canonical SMILES:
CC(c1n[nH]c2c1CN(CC2)Cc1cccc(c1)OCc1ccccn1)C
InChI:
InChI=1S/C22H26N4O/c1-16(2)22-20-14-26(11-9-21(20)24-25-22)13-17-6-5-8-19(12-17)27-15-18-7-3-4-10-23-18/h3-8,10,12,16H,9,11,13-15H2,1-2H3,(H,24,25)
InChIKey:
FPVMIUUOMNBRRP-UHFFFAOYSA-N
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Cite this record
CBID:450026 http://www.chembase.cn/molecule-450026.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxymethyl)pyridine
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IUPAC Traditional name
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2-[3-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxymethyl]pyridine
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Synonyms
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3-isopropyl-5-[3-(pyridin-2-ylmethoxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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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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14.730864
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.3345793
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LogD (pH = 7.4)
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3.0346274
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Log P
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3.4799814
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Molar Refractivity
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108.3878 cm3
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Polarizability
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41.471336 Å3
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Polar Surface Area
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54.04 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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4
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H Donor
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1
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Log P
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3.29
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LOG S
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-2.34
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Polar Surface Area
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54.04 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