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

• ChemBase编号: 401825
• 分子式: C16H20F3N5OS
• 平均质量: 387.4231096
• 单一同位素质量: 387.13406595
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5OS/c1-23(2)8-9-26-15-22-21-13(24(15)3)10-20-14(25)11-6-4-5-7-12(11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,20,25)
• InChIKey: JJFBUVRAMMTVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.992393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8786403
• LogD (pH = 7.4): 0.882828
• Log P: 1.9392308
• 摩尔折射率: 98.4686 cm^3
• 极化性: 35.398067 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -4.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6