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

• ChemBase编号: 793076
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: n1(c(ncn1)CNC(=O)N(C)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)n1ncnc1CNC(=O)N(C)C
• InChI: InChI=1S/C13H17N5OS/c1-17(2)13(19)14-8-12-15-9-16-18(12)10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,19)
• InChIKey: BOMCAFLKFJMAKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1323315
• LogD (pH = 7.4): 1.1323496
• Log P: 1.1323498
• 摩尔折射率: 82.067 cm^3
• 极化性: 31.113129 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4