N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 442305
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1C(=O)CCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCN1CCCC1=O
• InChI: InChI=1S/C20H26N4O2/c1-14-7-4-5-8-18(14)24-16(3)17(13-21-24)15(2)22-19(25)10-12-23-11-6-9-20(23)26/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,22,25)
• InChIKey: CLAUUYLYZQCLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.491954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7155519
• LogD (pH = 7.4): 1.7156445
• Log P: 1.7156457
• 摩尔折射率: 102.2415 cm^3
• 极化性: 39.188507 Å^3
• 极化表面积: 67.23 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: 2.12
• LOG S: -3.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6