3-cyclopropyl-5-(methanesulfonylmethyl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 795568
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: c1(n(nc(n1)C1CC1)c1c(C(F)(F)F)cccc1)CS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Cc1nc(nn1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C14H14F3N3O2S/c1-23(21,22)8-12-18-13(9-6-7-9)19-20(12)11-5-3-2-4-10(11)14(15,16)17/h2-5,9H,6-8H2,1H3
• InChIKey: HWPFQPLQUYUICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(methanesulfonylmethyl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(methanesulfonylmethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[(methylsulfonyl)methyl]-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.885221
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5275238
• LogD (pH = 7.4): 2.5275328
• Log P: 2.5275328
• 摩尔折射率: 79.7567 cm^3
• 极化性: 30.291536 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4