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

• ChemBase编号: 690493
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1nc2c(cc(cc2)OCC)cc1)C(=O)N(C)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C21H25N5O2/c1-4-28-16-7-8-18-14(11-16)5-6-15(22-18)12-26-10-9-19-17(13-26)20(24-23-19)21(27)25(2)3/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: KDOANHHRNZEDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-ethoxyquinolin-2-yl)methyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-ethoxyquinolin-2-yl)methyl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-ethoxyquinolin-2-yl)methyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.942701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.069982
• LogD (pH = 7.4): 1.7723068
• Log P: 1.7965938
• 摩尔折射率: 109.3089 cm^3
• 极化性: 42.30453 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 0.1
• LOG S: -3.36
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5