[1-methyl-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 566463
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1ccncc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccncc1)C
• InChI: InChI=1S/C14H18N4O/c1-17-14-4-7-18(8-11-2-5-15-6-3-11)9-12(14)13(10-19)16-17/h2-3,5-6,19H,4,7-10H2,1H3
• InChIKey: VNINUMYULIPVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-methyl-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [1-methyl-5-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.013349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.494795
• LogD (pH = 7.4): -0.21834709
• Log P: -0.105386384
• 摩尔折射率: 85.551 cm^3
• 极化性: 28.125925 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: 0.59
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3