{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编号: 409026
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {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传统名: {1-methyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {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

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5648121
• LogD (pH = 7.4): 0.89241713
• Log P: 0.8987006
• 摩尔折射率: 103.9044 cm^3
• 极化性: 35.22374 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.89
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4