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

• ChemBase编号: 572178
• 分子式: C23H26F3N5O2S
• 平均质量: 493.5450496
• 单一同位素质量: 493.17593076
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(C(F)(F)F)ccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)Cc2cccc(c2)C(F)(F)F)nnc1SCCN(C)C
• InChI: InChI=1S/C23H26F3N5O2S/c1-30(2)10-11-34-22-29-28-20(31(22)18-8-5-9-19(14-18)33-3)15-27-21(32)13-16-6-4-7-17(12-16)23(24,25)26/h4-9,12,14H,10-11,13,15H2,1-3H3,(H,27,32)
• InChIKey: PMIOXZBREOUJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.933859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6236428
• LogD (pH = 7.4): 2.3880937
• Log P: 3.4196835
• 摩尔折射率: 139.0801 cm^3
• 极化性: 48.343422 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8