1-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 634742
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H22N4O2/c1-4-23-14(3)16(12-21-23)19(24)20-10-11-25-17-7-5-6-15-9-8-13(2)22-18(15)17/h5-9,12H,4,10-11H2,1-3H3,(H,20,24)
• InChIKey: YJYHMGIIJILUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9609193
• LogD (pH = 7.4): 1.9648159
• Log P: 1.9648659
• 摩尔折射率: 107.8998 cm^3
• 极化性: 37.67415 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6