1-ethyl-N-[(6-methylquinolin-5-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 399601
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1c(C)ccc2c1cccn2)C(C)C
• InChI: InChI=1S/C20H24N4O/c1-5-24-19(11-18(23-24)13(2)3)20(25)22-12-16-14(4)8-9-17-15(16)7-6-10-21-17/h6-11,13H,5,12H2,1-4H3,(H,22,25)
• InChIKey: QNLVHJWZZNJJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(6-methylquinolin-5-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(6-methylquinolin-5-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(6-methyl-5-quinolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.353994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4949303
• LogD (pH = 7.4): 3.5223112
• Log P: 3.5226727
• 摩尔折射率: 110.9306 cm^3
• 极化性: 38.846687 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5