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

• ChemBase编号: 662905
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1cc(c(N2C(=O)CCC2)cc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1ccc(c(c1)C)N1CCCC1=O)C)C
• InChI: InChI=1S/C21H29N5O2/c1-6-26-16(5)20(15(4)24-26)14(3)22-21(28)23-17-9-10-18(13(2)12-17)25-11-7-8-19(25)27/h9-10,12,14H,6-8,11H2,1-5H3,(H2,22,23,28)
• InChIKey: QOJCPJICLWQINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1980672
• LogD (pH = 7.4): 2.1999114
• Log P: 2.1999352
• 摩尔折射率: 122.8344 cm^3
• 极化性: 41.314854 Å^3
• 极化表面积: 79.26 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: 2.3
• LOG S: -3.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5