2-[3,5-dimethyl-4-(2-methylquinolin-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 423054
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(nc(c(c1C)c1c2c(nc(cc2)C)ccc1)C)CC(=O)N
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1c(C)nn(c1C)CC(=O)N
• InChI: InChI=1S/C17H18N4O/c1-10-7-8-13-14(5-4-6-15(13)19-10)17-11(2)20-21(12(17)3)9-16(18)22/h4-8H,9H2,1-3H3,(H2,18,22)
• InChIKey: PPDLFVAMBPPXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(2-methylquinolin-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(2-methylquinolin-5-yl)pyrazol-1-yl]acetamide
• 别名: 2-[3,5-dimethyl-4-(2-methylquinolin-5-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.971792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2290428
• LogD (pH = 7.4): 1.3377475
• Log P: 1.3393283
• 摩尔折射率: 96.2584 cm^3
• 极化性: 34.92704 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.11
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3