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

• ChemBase编号: 834692
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(OC)cccc2cc1)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29N5O2/c1-28-20-12-13-29(14-18-11-10-16-6-5-9-21(31-2)22(16)25-18)15-19(20)23(27-28)24(30)26-17-7-3-4-8-17/h5-6,9-11,17H,3-4,7-8,12-15H2,1-2H3,(H,26,30)
• InChIKey: CLTBUFGNDSXTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0021183
• LogD (pH = 7.4): 2.6735184
• Log P: 2.6944878
• 摩尔折射率: 131.2928 cm^3
• 极化性: 47.027813 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4