N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 572956
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)CCN(C(=O)Cn1c(=O)ccc2c1cccc2)C)C
• InChI: InChI=1S/C19H22N4O2/c1-14-12-15(2)23(20-14)11-10-21(3)19(25)13-22-17-7-5-4-6-16(17)8-9-18(22)24/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: OTHQFHAZQAQVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289789
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.137135
• LogD (pH = 7.4): 1.140076
• Log P: 1.1401137
• 摩尔折射率: 108.8289 cm^3
• 极化性: 36.494377 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.9
• LOG S: -3.29
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5