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

• ChemBase编号: 696260
• 分子式: C18H16F3N5OS
• 平均质量: 407.4127496
• 单一同位素质量: 407.10276582
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(nnc1SCc1ccccn1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3N5OS/c1-26-15(24-25-17(26)28-11-12-6-4-5-9-22-12)10-23-16(27)13-7-2-3-8-14(13)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,27)
• InChIKey: YSFVFUVFKHKRDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4333956
• LogD (pH = 7.4): 2.4569016
• Log P: 2.4572105
• 摩尔折射率: 102.3274 cm^3
• 极化性: 37.032005 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -6.51
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6