1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 415048
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2C(=O)CCc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-14-11-15(2)24(21-14)17-9-10-22(12-17)20(26)13-23-18-6-4-3-5-16(18)7-8-19(23)25/h3-6,11,17H,7-10,12-13H2,1-2H3
• InChIKey: VIONAIVKZRGKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.265085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0050232
• LogD (pH = 7.4): 1.0077571
• Log P: 1.007792
• 摩尔折射率: 110.3022 cm^3
• 极化性: 37.778896 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3