N-cyclopentyl-5-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 710495
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(OC)cccc2cc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H35N5O2/c1-18(2)15-32-23-13-14-31(16-21-12-11-19-7-6-10-24(34-3)25(19)28-21)17-22(23)26(30-32)27(33)29-20-8-4-5-9-20/h6-7,10-12,18,20H,4-5,8-9,13-17H2,1-3H3,(H,29,33)
• InChIKey: JFBOZTFSULDAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[(8-methoxy-2-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2700148
• LogD (pH = 7.4): 3.9191835
• Log P: 3.938791
• 摩尔折射率: 145.037 cm^3
• 极化性: 52.55798 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 4.31
• LOG S: -6.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5