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

• ChemBase编号: 569755
• 分子式: C21H21ClN4O2S
• 平均质量: 428.93504
• 单一同位素质量: 428.10737461
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H21ClN4O2S/c1-14-4-6-16(7-5-14)20(27)23-12-19-24-25-21(29-13-15(2)22)26(19)17-8-10-18(28-3)11-9-17/h4-11H,2,12-13H2,1,3H3,(H,23,27)
• InChIKey: RJALKPMSIXQGTR-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)-4-methylbenzamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.034293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0244455
• LogD (pH = 7.4): 4.0244594
• Log P: 4.0244594
• 摩尔折射率: 129.956 cm^3
• 极化性: 45.263893 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -7.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7