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

• ChemBase编号: 755236
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1sc2c(c1C)cccc2
• Canonical SMILES: O=C1CC(c2sc3c(c2C)cccc3)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C19H19N3OS/c1-10-12-5-3-4-6-14(12)24-18(10)13-9-15(23)20-19-16(13)17(11-7-8-11)21-22(19)2/h3-6,11,13H,7-9H2,1-2H3,(H,20,23)
• InChIKey: TUTOGDBSMDVCLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.887384
• LogD (pH = 7.4): 3.8876412
• Log P: 3.887645
• 摩尔折射率: 107.2193 cm^3
• 极化性: 37.11626 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.9
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2