N-cyclopropyl-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 406441
• 分子式: C27H34N6OS
• 平均质量: 490.66346
• 单一同位素质量: 490.25148074
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(N(CCC2)C)cc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C27H34N6OS/c1-18-25(35-17-28-18)10-13-33-24-9-12-32(16-22(24)26(30-33)27(34)29-21-6-7-21)15-19-5-8-23-20(14-19)4-3-11-31(23)2/h5,8,14,17,21H,3-4,6-7,9-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: FSWAMBMTSUFEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4246972
• LogD (pH = 7.4): 2.9952621
• Log P: 3.252133
• 摩尔折射率: 153.6297 cm^3
• 极化性: 52.800423 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.94
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7