1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase编号: 412773
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c2cc(NC(=O)NCCCN3C(=O)CCC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCCN1CCCC1=O)n1cnnc1
• InChI: InChI=1S/C18H24N6O2/c1-2-14-6-7-15(24-12-20-21-13-24)11-16(14)22-18(26)19-8-4-10-23-9-3-5-17(23)25/h6-7,11-13H,2-5,8-10H2,1H3,(H2,19,22,26)
• InChIKey: VQUJMBHAMTZHSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.450208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3941554
• LogD (pH = 7.4): 0.39428908
• Log P: 0.39429116
• 摩尔折射率: 112.3522 cm^3
• 极化性: 37.695774 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7