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

• ChemBase编号: 641320
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C15H21N5OS/c1-10(2)20-11(3)17-14(19-20)18-15(21)16-9-12-5-7-13(22-4)8-6-12/h5-8,10H,9H2,1-4H3,(H2,16,18,19,21)
• InChIKey: NLGZDFUMVUFXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7703505
• LogD (pH = 7.4): 2.7703297
• Log P: 2.7703512
• 摩尔折射率: 103.4975 cm^3
• 极化性: 33.964897 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.22
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5