2-(1-cyclohexyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 663493
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)CSc1n(cnn1)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)C1CCCCC1)CSc1nncn1C
• InChI: InChI=1S/C14H21N7OS/c1-20-9-16-18-14(20)23-8-13-17-12(7-11(15)22)19-21(13)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H2,15,22)
• InChIKey: ZEMJVDSHJRXYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-(1-cyclohexyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.74
• LOG S: -2.28
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.3275 cm^3
• 极化性: 33.655785 Å^3
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.314815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7836229
• LogD (pH = 7.4): 0.7837613
• Log P: 0.7837631