3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[2-(ethylsulfanyl)phenyl]urea

• ChemBase编号: 558053
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1c(SCC)cccc1)C
• Canonical SMILES: CCSc1ccccc1NC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H21N5OS/c1-4-22-14-8-6-5-7-13(14)18-15(21)16-9-10-20-12(3)17-11(2)19-20/h5-8H,4,9-10H2,1-3H3,(H2,16,18,21)
• InChIKey: DIKHPFHXMKWDOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.577088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3748012
• LogD (pH = 7.4): 2.3757203
• Log P: 2.3757348
• 摩尔折射率: 103.2827 cm^3
• 极化性: 33.967026 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.93
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6