3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 380285
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2cc(NC(=O)N(CCc3c([nH]nc3C)C)C)ccc2C)C(=O)CCC1
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)N1CCCC1=O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N5O2/c1-13-7-8-16(12-18(13)25-10-5-6-19(25)26)21-20(27)24(4)11-9-17-14(2)22-23-15(17)3/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,27)(H,22,23)
• InChIKey: AWDHECCNIHTOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.530481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8118206
• LogD (pH = 7.4): 1.8151702
• Log P: 1.8152133
• 摩尔折射率: 108.1027 cm^3
• 极化性: 39.55831 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5