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

• ChemBase编号: 441375
• 分子式: C14H13F3N6S
• 平均质量: 354.3534296
• 单一同位素质量: 354.08745011
• SMILES: c1(n(nnn1)C)SCCn1c(ncc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6S/c1-22-13(19-20-21-22)24-9-8-23-7-6-18-12(23)10-2-4-11(5-3-10)14(15,16)17/h2-7H,8-9H2,1H3
• InChIKey: HJSQJXJVVVVDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6222293
• LogD (pH = 7.4): 3.193873
• Log P: 3.215039
• 摩尔折射率: 108.9858 cm^3
• 极化性: 31.641886 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6