{1-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase ID: 409026
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nnn(c1)c1ccccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N6O/c1-21-17-7-8-22(11-15(17)16(12-24)19-21)9-13-10-23(20-18-13)14-5-3-2-4-6-14/h2-6,10,24H,7-9,11-12H2,1H3
• InChIKey: RXFMXZGVALSNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC Traditional name: {1-methyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• Synonyms: {1-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5648121
• LogD (pH = 7.4): 0.89241713
• Log P: 0.8987006
• Molar Refractivity: 103.9044 cm^3
• Polarizability: 35.22374 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -1.89
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 4