3-{4-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}prop-2-yn-1-ol

• ChemBase编号: 748683
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12C(N(CCc1[nH]cn2)CCc1ccccc1)c1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)C1N(CCc2ccccc2)CCc2c1nc[nH]2
• InChI: InChI=1S/C23H23N3O/c27-16-4-7-19-8-10-20(11-9-19)23-22-21(24-17-25-22)13-15-26(23)14-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,23,27H,12-16H2,(H,24,25)
• InChIKey: QRJVIAUBEHBDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}prop-2-yn-1-ol
• IUPAC传统名: 3-{4-[5-(2-phenylethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}prop-2-yn-1-ol
• 别名: 3-{4-[5-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]phenyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 12.911314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7861261
• LogD (pH = 7.4): 3.1273215
• Log P: 3.2648907
• 摩尔折射率: 106.5041 cm^3
• 极化性: 41.231964 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6