1-phenyl-4-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole

• ChemBase编号: 348722
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(C2c3c([nH]cn3)CCN2CCc2ccccc2)cn(nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCc2c(C1c1cnn(c1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C23H23N5/c1-3-7-18(8-4-1)11-13-27-14-12-21-22(25-17-24-21)23(27)19-15-26-28(16-19)20-9-5-2-6-10-20/h1-10,15-17,23H,11-14H2,(H,24,25)
• InChIKey: ZYKOKVQZUGKTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole
• IUPAC传统名: 1-phenyl-4-[5-(2-phenylethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrazole
• 别名: 5-(2-phenylethyl)-4-(1-phenyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2835371
• LogD (pH = 7.4): 3.533055
• Log P: 3.6442149
• 摩尔折射率: 112.418 cm^3
• 极化性: 43.295162 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.37
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5