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

• ChemBase编号: 389960
• 分子式: C18H21ClN4O2S
• 平均质量: 392.90294
• 单一同位素质量: 392.10737461
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccc(cc1)OC)SCC(=C)Cl
• InChI: InChI=1S/C18H21ClN4O2S/c1-4-5-6-17(24)20-11-16-21-22-18(26-12-13(2)19)23(16)14-7-9-15(25-3)10-8-14/h4,7-10H,1-2,5-6,11-12H2,3H3,(H,20,24)
• InChIKey: LMNQRXYQGVMVBT-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)pent-4-enamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 12.785057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.942535
• LogD (pH = 7.4): 2.9425468
• Log P: 2.9425488
• 摩尔折射率: 118.1173 cm^3
• 极化性: 41.25265 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.35
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9