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

• ChemBase编号: 769803
• 分子式: C13H14F3N5O2S
• 平均质量: 361.3427696
• 单一同位素质量: 361.08203037
• SMILES: n1(c(nnc1)SCCNC(=O)Nc1cc(OC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)(F)F)NCCSc1nncn1C
• InChI: InChI=1S/C13H14F3N5O2S/c1-21-8-18-20-12(21)24-6-5-17-11(22)19-9-3-2-4-10(7-9)23-13(14,15)16/h2-4,7-8H,5-6H2,1H3,(H2,17,19,22)
• InChIKey: VBGASCAECBJAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5313203
• LogD (pH = 7.4): 2.5314527
• Log P: 2.5314553
• 摩尔折射率: 82.1568 cm^3
• 极化性: 30.572725 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7