(R)-cyclohexyl[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 425418
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](c1[nH]nc(n1)CCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C17H23N3O/c21-16(14-9-5-2-6-10-14)17-18-15(19-20-17)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14,16,21H,2,5-6,9-12H2,(H,18,19,20)/t16-/m1/s1
• InChIKey: QCAGIXJORYBGRO-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.539096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9665072
• LogD (pH = 7.4): 3.7421174
• Log P: 3.9703689
• 摩尔折射率: 84.5 cm^3
• 极化性: 32.15255 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5