2-[1-cyclohexyl-5-(2-methoxypyridin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 774750
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C16H21N5O2/c1-23-16-12(8-5-9-18-16)15-19-14(10-13(17)22)20-21(15)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H2,17,22)
• InChIKey: WWAWERNTKTVSLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1699173
• LogD (pH = 7.4): 2.170068
• Log P: 2.17007
• 摩尔折射率: 107.6618 cm^3
• 极化性: 33.2989 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.14
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5