1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 681746
• 分子式: C12H13F3N6OS
• 平均质量: 346.3314296
• 单一同位素质量: 346.08236473
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCSC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NCCSC(F)(F)F
• InChI: InChI=1S/C12H13F3N6OS/c1-8-18-19-20-21(8)10-4-2-3-9(7-10)17-11(22)16-5-6-23-12(13,14)15/h2-4,7H,5-6H2,1H3,(H2,16,17,22)
• InChIKey: MSUSOXMSXNNDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.303678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3944538
• LogD (pH = 7.4): 2.3944535
• Log P: 2.394454
• 摩尔折射率: 83.2225 cm^3
• 极化性: 29.656887 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6