N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 654753
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: n1(c(nnc1CNC(=O)Cc1cn(cc1)C)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)Cc2ccn(c2)C)nnc1SCc1ccccc1
• InChI: InChI=1S/C24H25N5O2S/c1-28-13-12-19(16-28)14-23(30)25-15-22-26-27-24(32-17-18-6-4-3-5-7-18)29(22)20-8-10-21(31-2)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,25,30)
• InChIKey: LLMAIDDGARMXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.222259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.707117
• LogD (pH = 7.4): 3.7071304
• Log P: 3.7071311
• 摩尔折射率: 139.2014 cm^3
• 极化性: 49.346943 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.89
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8