1-methyl-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 748609
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1CC(c2ccc(s2)c2n[nH]cc2)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C19H16N6OS/c1-25-19-17(18(24-25)13-4-2-3-8-20-13)11(10-16(26)22-19)14-5-6-15(27-14)12-7-9-21-23-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)
• InChIKey: ZAFYTUVGMHIUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-methyl-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-methyl-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.131204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9026423
• LogD (pH = 7.4): 2.9026923
• Log P: 2.9026937
• 摩尔折射率: 114.4241 cm^3
• 极化性: 40.966576 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3