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

• ChemBase编号: 559848
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc2c(cc(cc2)OCC)cc1)C(=O)NC
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCc2c(C1)c([nH]n2)C(=O)NC
• InChI: InChI=1S/C20H23N5O2/c1-3-27-15-6-7-17-13(10-15)4-5-14(22-17)11-25-9-8-18-16(12-25)19(24-23-18)20(26)21-2/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: PIPKPRWJPQRWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-ethoxyquinolin-2-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-ethoxyquinolin-2-yl)methyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-ethoxyquinolin-2-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74732834
• LogD (pH = 7.4): 1.4200207
• Log P: 1.4455923
• 摩尔折射率: 104.096 cm^3
• 极化性: 40.458534 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5