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

• ChemBase编号: 612725
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(c2cc(NC(=O)NCCc3nnc(s3)C)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCc1nnc(s1)C)n1cnnc1
• InChI: InChI=1S/C16H19N7OS/c1-3-12-4-5-13(23-9-18-19-10-23)8-14(12)20-16(24)17-7-6-15-22-21-11(2)25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,17,20,24)
• InChIKey: BHQNLOADVCDFPG-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-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.447945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79441404
• LogD (pH = 7.4): 0.7945506
• Log P: 0.79455274
• 摩尔折射率: 110.7121 cm^3
• 极化性: 36.30128 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6