N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

• ChemBase编号: 352504
• 分子式: C25H23ClN4O2S
• 平均质量: 478.99372
• 单一同位素质量: 478.12302468
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C25H23ClN4O2S/c1-17-7-3-6-10-22(17)30-23(15-27-24(31)18-11-13-20(32-2)14-12-18)28-29-25(30)33-16-19-8-4-5-9-21(19)26/h3-14H,15-16H2,1-2H3,(H,27,31)
• InChIKey: ROJXYGIDFXDIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
• 别名: N-{[5-[(2-chlorobenzyl)thio]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.871108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.540858
• LogD (pH = 7.4): 5.5408716
• Log P: 5.5408716
• 摩尔折射率: 145.3405 cm^3
• 极化性: 51.450214 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -7.78
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7