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

• ChemBase编号: 475801
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1n(c2c(n1)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1c2ccccc2nc1C1CC(=O)Nc2c1c(nn2C)C1CC1)C
• InChI: InChI=1S/C21H25N5O/c1-12(2)11-26-16-7-5-4-6-15(16)22-20(26)14-10-17(27)23-21-18(14)19(13-8-9-13)24-25(21)3/h4-7,12-14H,8-11H2,1-3H3,(H,23,27)
• InChIKey: XIXBDBLSCMOAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1205184
• LogD (pH = 7.4): 3.2397993
• Log P: 3.2415745
• 摩尔折射率: 115.9796 cm^3
• 极化性: 40.798737 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.2
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4