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

• ChemBase编号: 782586
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1nn(c(n1)C)C(C)C)C
• InChI: InChI=1S/C16H23N5OS/c1-11(2)21-12(3)17-15(19-21)18-16(22)20(4)10-13-7-6-8-14(9-13)23-5/h6-9,11H,10H2,1-5H3,(H,18,19,22)
• InChIKey: GZPUQNWLOBIMMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.64831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9940264
• LogD (pH = 7.4): 2.9940038
• Log P: 2.9940271
• 摩尔折射率: 108.3942 cm^3
• 极化性: 35.803482 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.95
• LOG S: -4.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5