2-{3-[hydroxy(phenyl)methyl]-5-{imidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 369546
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2nc(nn2CCO)C(c2ccccc2)O)nc2n(c1)cccc2
• Canonical SMILES: OCCn1nc(nc1c1nc2n(c1)cccc2)C(c1ccccc1)O
• InChI: InChI=1S/C18H17N5O2/c24-11-10-23-18(14-12-22-9-5-4-8-15(22)19-14)20-17(21-23)16(25)13-6-2-1-3-7-13/h1-9,12,16,24-25H,10-11H2
• InChIKey: HRCZJCHNYIUXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[hydroxy(phenyl)methyl]-5-{imidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[hydroxy(phenyl)methyl]-5-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-[hydroxy(phenyl)methyl]-5-imidazo[1,2-a]pyridin-2-yl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.369914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9267359
• LogD (pH = 7.4): 1.9970767
• Log P: 1.9980597
• 摩尔折射率: 115.7203 cm^3
• 极化性: 35.764 Å^3
• 极化表面积: 88.47 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: 2
• Log P: 1.91
• LOG S: -3.28
• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 5