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

• ChemBase编号: 654919
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(n[nH]c2C(C)C)NC(=O)CC1c1n(c2c(c1)cccc2)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cc2c(n1C)cccc2)C(C)C
• InChI: InChI=1S/C18H20N4O/c1-10(2)17-16-12(9-15(23)19-18(16)21-20-17)14-8-11-6-4-5-7-13(11)22(14)3/h4-8,10,12H,9H2,1-3H3,(H2,19,20,21,23)
• InChIKey: GYGCOVRFCGJLNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.505599
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0875936
• LogD (pH = 7.4): 3.0875926
• Log P: 3.0876255
• 摩尔折射率: 92.9134 cm^3
• 极化性: 35.135166 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.39
• LOG S: -4.34
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2