N-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 624141
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12c([nH]nc2CCN(C1)c1nc2[nH]ccc2cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N6O/c1-16-15(22)13-10-8-21(7-5-11(10)19-20-13)12-3-2-9-4-6-17-14(9)18-12/h2-4,6H,5,7-8H2,1H3,(H,16,22)(H,17,18)(H,19,20)
• InChIKey: HMSTUTGTFSMFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3895235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5033595
• LogD (pH = 7.4): 0.99969715
• Log P: 1.0169853
• 摩尔折射率: 84.5667 cm^3
• 极化性: 30.917276 Å^3
• 极化表面积: 89.7 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: 3
• Log P: -1.03
• LOG S: -1.79
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2