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

• ChemBase编号: 730893
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(NC(=O)CC1c1cc3c(N(CC3)C(C)C)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(c1)CCN2C(C)C
• InChI: InChI=1S/C17H20N4O/c1-10(2)21-6-5-12-7-11(3-4-15(12)21)13-8-16(22)19-17-14(13)9-18-20-17/h3-4,7,9-10,13H,5-6,8H2,1-2H3,(H2,18,19,20,22)
• InChIKey: LVCCSEOPEDWWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.713914
• LogD (pH = 7.4): 2.7567914
• Log P: 2.7573988
• 摩尔折射率: 89.736 cm^3
• 极化性: 32.258774 Å^3
• 极化表面积: 61.02 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: 2.99
• LOG S: -3.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2