(2R)-2-cyclohexyl-2-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 559380
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(n[nH]c1C)CNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H20N4O2/c1-8-14-10(16-15-8)7-13-12(18)11(17)9-5-3-2-4-6-9/h9,11,17H,2-7H2,1H3,(H,13,18)(H,14,15,16)/t11-/m1/s1
• InChIKey: MWFFPDQFHGILFX-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.71140915
• LogD (pH = 7.4): 0.702414
• Log P: 0.7118658
• 摩尔折射率: 67.9806 cm^3
• 极化性: 25.737934 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -1.71
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4