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

• ChemBase编号: 733526
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1Cc2c(n[nH]c2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H24N4O2/c1-27-21-10-6-5-9-19(21)24(23(27)30,13-17-7-3-2-4-8-17)14-22(29)28-12-11-20-18(16-28)15-25-26-20/h2-10,15H,11-14,16H2,1H3,(H,25,26)
• InChIKey: ZYNVUFMIVPDUFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4765406
• LogD (pH = 7.4): 2.476594
• Log P: 2.476595
• 摩尔折射率: 115.3861 cm^3
• 极化性: 43.835384 Å^3
• 极化表面积: 69.3 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: 3.04
• LOG S: -4.72
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4