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

• ChemBase编号: 383908
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1cc(n2ncnc2)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2cccc(c2)n2cncn2)nnc1C
• InChI: InChI=1S/C16H20N8OS/c1-3-23-12(2)21-22-16(23)26-8-7-18-15(25)20-13-5-4-6-14(9-13)24-11-17-10-19-24/h4-6,9-11H,3,7-8H2,1-2H3,(H2,18,20,25)
• InChIKey: KELXQZOZWZBATG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9789651
• LogD (pH = 7.4): 0.9795078
• Log P: 0.97951525
• 摩尔折射率: 105.8116 cm^3
• 极化性: 38.371777 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7