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

• ChemBase编号: 743209
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C21H29N5O2/c1-5-18-15(3)24-26(16(18)4)12-10-22-21(28)23-19-13-17(9-8-14(19)2)25-11-6-7-20(25)27/h8-9,13H,5-7,10-12H2,1-4H3,(H2,22,23,28)
• InChIKey: ICZIUZMUVFNWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4331045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4592566
• LogD (pH = 7.4): 2.4617577
• Log P: 2.46179
• 摩尔折射率: 122.7856 cm^3
• 极化性: 41.320774 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.77
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6