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

• ChemBase编号: 560325
• 分子式: C20H25ClN4O2S
• 平均质量: 420.9561
• 单一同位素质量: 420.13867474
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCCCC2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H25ClN4O2S/c1-14(21)13-28-20-24-23-18(12-22-19(26)15-6-4-3-5-7-15)25(20)16-8-10-17(27-2)11-9-16/h8-11,15H,1,3-7,12-13H2,2H3,(H,22,26)
• InChIKey: ISUARYIGRNYRTG-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)cyclohexanecarboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.7585125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7703516
• LogD (pH = 7.4): 3.7703638
• Log P: 3.7703657
• 摩尔折射率: 125.4465 cm^3
• 极化性: 44.44959 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: 3.41
• LOG S: -5.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7