2-[4-(hydroxymethyl)phenyl]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 658759
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)Cc1ccc(cc1)CO)C2
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-14-16-8-6-15(7-9-16)12-20(26)24-11-10-18-19(13-24)23-21(22-18)17-4-2-1-3-5-17/h1-9,25H,10-14H2,(H,22,23)
• InChIKey: VCBSTVIUVTZEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: {4-[2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 11.739824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6917702
• LogD (pH = 7.4): 1.9234626
• Log P: 1.9274873
• 摩尔折射率: 111.2414 cm^3
• 极化性: 39.14324 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4