2-[4-(3,7-dimethyl-1H-indol-2-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase编号: 631267
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(C(c3[nH]c4c(c3C)cccc4C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2[nH]c3c(c2C)cccc3C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C19H20N4O3/c1-9-5-4-6-12-10(2)18(21-17(9)12)13-7-14(24)20-19-16(13)11(3)22-23(19)8-15(25)26/h4-6,13,21H,7-8H2,1-3H3,(H,20,24)(H,25,26)
• InChIKey: WOAKJKHZNYNUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,7-dimethyl-1H-indol-2-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(3,7-dimethyl-1H-indol-2-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(3,7-dimethyl-1H-indol-2-yl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7987757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29368016
• LogD (pH = 7.4): -1.2470845
• Log P: 1.8511612
• 摩尔折射率: 108.7857 cm^3
• 极化性: 37.407833 Å^3
• 极化表面积: 100.01 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: 3
• Log P: 2.19
• LOG S: -3.47
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3