N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 545026
• 分子式: C20H21ClN4O3S2
• 平均质量: 464.98874
• 单一同位素质量: 464.07436023
• SMILES: n1(c(nnc1CNS(=O)(=O)Cc1ccccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H21ClN4O3S2/c1-15(21)13-29-20-24-23-19(25(20)17-8-10-18(28-2)11-9-17)12-22-30(26,27)14-16-6-4-3-5-7-16/h3-11,22H,1,12-14H2,2H3
• InChIKey: JVBSNFYOYBXRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.536909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.028516
• LogD (pH = 7.4): 3.0257685
• Log P: 3.0285647
• 摩尔折射率: 132.5817 cm^3
• 极化性: 47.833675 Å^3
• 极化表面积: 86.11 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: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.93
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8