2-phenyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 560181
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(c1ccccc1)C)C2
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-15(16-8-4-2-5-9-16)21(25)24-13-12-18-19(14-24)23-20(22-18)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,22,23)
• InChIKey: XRJYIHDJIWGZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-phenyl-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 2-phenyl-5-(2-phenylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0021076
• LogD (pH = 7.4): 3.2337987
• Log P: 3.2378232
• 摩尔折射率: 109.0 cm^3
• 极化性: 38.553417 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3