N-cyclopentyl-5-[2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 553505
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H35N5O4/c1-16(2)14-32-23-10-11-31(15-21(23)25(30-32)27(35)28-17-6-4-5-7-17)24(33)13-20-19-9-8-18(36-3)12-22(19)29-26(20)34/h8-9,12,16-17,20H,4-7,10-11,13-15H2,1-3H3,(H,28,35)(H,29,34)
• InChIKey: MPYXWFFTNMNDFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.164794
• LogD (pH = 7.4): 2.164792
• Log P: 2.1647947
• 摩尔折射率: 149.0786 cm^3
• 极化性: 51.7221 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -6.53
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5