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

• ChemBase编号: 560430
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2C(=O)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C21H25N3O4/c1-4-27-15-9-8-13(10-16(15)28-5-2)20(26)14-11-17(25)22-21-18(14)19(12-6-7-12)23-24(21)3/h8-10,12,14H,4-7,11H2,1-3H3,(H,22,25)
• InChIKey: WOROJAHRRFHBLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3190598
• Log P: 2.3201933
• 摩尔折射率: 116.8139 cm^3
• 极化性: 39.84189 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.04898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3197703

Provided by Chembridge

• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1