(S)-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl](phenyl)methanol

• ChemBase编号: 433839
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)[C@H](c1ccccc1)O
• Canonical SMILES: O[C@H](c1nc(nn1c1cccnc1)C1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-17(14-5-2-1-3-6-14)19-21-18(15-8-11-25-12-9-15)22-23(19)16-7-4-10-20-13-16/h1-7,10,13,15,17,24H,8-9,11-12H2/t17-/m0/s1
• InChIKey: GFRLDHPXUZKJTD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (S)-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl](phenyl)methanol
• IUPAC传统名: (S)-[5-(oxan-4-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl](phenyl)methanol
• 别名: (S)-phenyl[1-pyridin-3-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.667743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1327195
• LogD (pH = 7.4): 2.2121835
• Log P: 2.2133238
• 摩尔折射率: 95.3128 cm^3
• 极化性: 36.763496 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.07
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4