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

• ChemBase编号: 765906
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(nc(n1)CC(=O)N)COCc1ccccc1)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)COCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c19-16(23)11-17-20-18(13-24-12-14-7-3-1-4-8-14)22(21-17)15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H2,19,23)
• InChIKey: GOYRCEOJYSZKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.706157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6264715
• LogD (pH = 7.4): 2.6264775
• Log P: 2.6264777
• 摩尔折射率: 103.4471 cm^3
• 极化性: 35.35243 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7