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

• ChemBase编号: 736740
• 分子式: C19H19ClN4O2S2
• 平均质量: 434.96276
• 单一同位素质量: 434.06379555
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2sccc2C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C19H19ClN4O2S2/c1-12-8-9-27-17(12)18(25)21-10-16-22-23-19(28-11-13(2)20)24(16)14-4-6-15(26-3)7-5-14/h4-9H,2,10-11H2,1,3H3,(H,21,25)
• InChIKey: OASSCWNMGTXIQQ-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)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.602132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.937327
• LogD (pH = 7.4): 3.9373405
• Log P: 3.9373407
• 摩尔折射率: 126.8459 cm^3
• 极化性: 43.9602 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: 3.19
• LOG S: -6.83
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7