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

• ChemBase编号: 628449
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SC)CC=C
• Canonical SMILES: CSc1nnc(n1CC=C)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C14H22N4OS/c1-3-9-18-12(16-17-14(18)20-2)10-15-13(19)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3,(H,15,19)
• InChIKey: DMICSJFYDMNTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.377021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2929726
• LogD (pH = 7.4): 2.2930002
• Log P: 2.293001
• 摩尔折射率: 83.967 cm^3
• 极化性: 31.674248 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5