1-benzyl-2-methyl-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 545186
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c2c(c(c1C)CC(=O)N1Cc3c(n[nH]c3)CC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-16-19(12-23(30)27-11-10-20-18(15-27)13-25-26-20)24-21(8-5-9-22(24)29)28(16)14-17-6-3-2-4-7-17/h2-4,6-7,13H,5,8-12,14-15H2,1H3,(H,25,26)
• InChIKey: XZURKBGJYQUFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-2-methyl-3-(2-oxo-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-2-methyl-3-[2-oxo-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 13.642753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6492856
• LogD (pH = 7.4): 2.649339
• Log P: 2.6493397
• 摩尔折射率: 117.731 cm^3
• 极化性: 43.928146 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.53
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4