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

• ChemBase编号: 552757
• 分子式: C25H23ClF3N5OS
• 平均质量: 533.9962296
• 单一同位素质量: 533.12639372
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)Cc1cn(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C)Cc1ccn(c1)C
• InChI: InChI=1S/C25H23ClF3N5OS/c1-16(30-22(35)12-17-9-10-33(2)14-17)23-31-32-24(34(23)21-8-4-7-20(26)13-21)36-15-18-5-3-6-19(11-18)25(27,28)29/h3-11,13-14,16H,12,15H2,1-2H3,(H,30,35)
• InChIKey: PASZOPKJMTYZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2716465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9154477
• LogD (pH = 7.4): 5.9154544
• Log P: 5.9154596
• 摩尔折射率: 148.0106 cm^3
• 极化性: 51.555847 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -9.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8