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

• ChemBase编号: 624950
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1nn(c(n1)C)C)C
• InChI: InChI=1S/C14H19N5OS/c1-10-15-13(17-19(10)3)16-14(20)18(2)9-11-6-5-7-12(8-11)21-4/h5-8H,9H2,1-4H3,(H,16,17,20)
• InChIKey: GAAIBKBZUYYGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2206435
• LogD (pH = 7.4): 2.2206209
• Log P: 2.2206442
• 摩尔折射率: 99.2268 cm^3
• 极化性: 32.12766 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: 2.11
• LOG S: -3.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4