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

• ChemBase编号: 419887
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(C(c3n(c4c(c3)cccc4)C)CC(=O)N2)c(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1NC(=O)CC2c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H24N4O/c1-4-5-10-24-20-19(13(2)22-24)15(12-18(25)21-20)17-11-14-8-6-7-9-16(14)23(17)3/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,21,25)
• InChIKey: CDCFYLMFAMIVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.241484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.073904
• LogD (pH = 7.4): 3.0743415
• Log P: 3.0743477
• 摩尔折射率: 111.389 cm^3
• 极化性: 38.74191 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.61
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4