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

• ChemBase编号: 434646
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCCc2nnc(s2)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N7OS/c1-3-13-19-15(23-21-13)11-5-4-6-12(9-11)18-16(24)17-8-7-14-22-20-10(2)25-14/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,24)(H,19,21,23)
• InChIKey: BJDCCSYVDJBCRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.80218554
• LogD (pH = 7.4): 0.802901
• Log P: 0.80329895
• 摩尔折射率: 110.2455 cm^3
• 极化性: 36.299236 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6