N-cyclopentyl-1-(2-methylpropyl)-5-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 319746
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(N2C(=O)CCC2)ccc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)N1CCCC1=O)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H35N5O3/c1-18(2)16-32-23-12-14-30(17-22(23)25(29-32)26(34)28-20-8-3-4-9-20)27(35)19-7-5-10-21(15-19)31-13-6-11-24(31)33/h5,7,10,15,18,20H,3-4,6,8-9,11-14,16-17H2,1-2H3,(H,28,34)
• InChIKey: LAEPNWODDZPEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.71

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.10557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.54271
• LogD (pH = 7.4): 2.5427105
• Log P: 2.5427108
• 摩尔折射率: 146.378 cm^3
• 极化性: 50.81267 Å^3
• 极化表面积: 87.54 Å^2