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

• ChemBase编号: 785195
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12c(n(nc1CO)C)CCN(C2)c1nc2[nH]ccc2cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H17N5O/c1-19-13-5-7-20(8-11(13)12(9-21)18-19)14-3-2-10-4-6-16-15(10)17-14/h2-4,6,21H,5,7-9H2,1H3,(H,16,17)
• InChIKey: QBNISXYFWMKMHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6082545
• LogD (pH = 7.4): 1.1089668
• Log P: 1.1219423
• 摩尔折射率: 92.7895 cm^3
• 极化性: 30.442533 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.26
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2