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

• ChemBase编号: 386957
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)[C@@H](c1ccccc1)O
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1[C@@H](c1ccccc1)O)CCc1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-17-16-20(14-15-24-17)27-23(22(28)19-10-6-3-7-11-19)25-21(26-27)13-12-18-8-4-2-5-9-18/h2-11,14-16,22,28H,12-13H2,1H3/t22-/m1/s1
• InChIKey: PTWRYGLUTIJWCA-JOCHJYFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.670501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8541403
• LogD (pH = 7.4): 3.6899712
• Log P: 4.3361564
• 摩尔折射率: 110.4765 cm^3
• 极化性: 42.578407 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.45
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6