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

• ChemBase编号: 607852
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1c([nH]nc1CCNC(=O)Nc1cc(N2C(=O)CCC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H19N7O2/c16-14-19-12(20-21-14)6-7-17-15(24)18-10-3-1-4-11(9-10)22-8-2-5-13(22)23/h1,3-4,9H,2,5-8H2,(H2,17,18,24)(H3,16,19,20,21)
• InChIKey: AWSFFCIBMLAOJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.45059
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5476427
• LogD (pH = 7.4): 0.542383
• Log P: 0.5787291
• 摩尔折射率: 91.2265 cm^3
• 极化性: 32.743988 Å^3
• 极化表面积: 129.03 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: 4
• 质子供体: 4
• Log P: -0.28
• LOG S: -2.67
• 极化表面积: 129.03 Å^2
• 可自由旋转的化学键: 5