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

• ChemBase编号: 686295
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C14H19N5OS/c1-4-19-10-15-13(17-19)16-14(20)18(2)9-11-6-5-7-12(8-11)21-3/h5-8,10H,4,9H2,1-3H3,(H,16,17,20)
• InChIKey: VWPXLJNIOMGLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.641629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.454387
• LogD (pH = 7.4): 2.4543638
• Log P: 2.4543874
• 摩尔折射率: 99.5347 cm^3
• 极化性: 32.20532 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: 2.37
• LOG S: -3.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5