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

• ChemBase编号: 608541
• 分子式: C21H22F3N5OS
• 平均质量: 449.4924896
• 单一同位素质量: 449.14971601
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C21H22F3N5OS/c1-14(2)12-29-18(27-28-20(29)31-13-15-7-9-25-10-8-15)11-26-19(30)16-5-3-4-6-17(16)21(22,23)24/h3-10,14H,11-13H2,1-2H3,(H,26,30)
• InChIKey: DOVFFKPHEOHLIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7156897
• LogD (pH = 7.4): 3.8259382
• Log P: 3.8275976
• 摩尔折射率: 116.4954 cm^3
• 极化性: 42.492825 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -6.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7