N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 409540
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)Cn1c(cc(=O)c2c1cccc2)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-13-11-19(26)17-9-7-8-10-18(17)25(13)12-20(27)23(5)15(3)21-14(2)22-24(6)16(21)4/h7-11,15H,12H2,1-6H3
• InChIKey: CFINTRGHGXDAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-[1-(trimethylpyrazol-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.973207
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0041747
• LogD (pH = 7.4): 2.0061424
• Log P: 2.0061677
• 摩尔折射率: 120.4488 cm^3
• 极化性: 40.01114 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4