N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 725369
• 分子式: C19H16F4N4OS
• 平均质量: 424.4151528
• 单一同位素质量: 424.09809503
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F4N4OS/c1-27-16(25-26-18(27)29-11-12-6-8-13(20)9-7-12)10-24-17(28)14-4-2-3-5-15(14)19(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)
• InChIKey: QMVHZCAFAXAEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.99152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9436398
• LogD (pH = 7.4): 3.9436684
• Log P: 3.9436688
• 摩尔折射率: 105.1245 cm^3
• 极化性: 37.658283 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.74
• LOG S: -7.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6