2-{4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]-1H-imidazol-1-yl}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 541726
• 分子式: C23H19N5O2
• 平均质量: 397.42926
• 单一同位素质量: 397.15387487
• SMILES: c1(n(cnc1c1ccccc1)CC(c1cnccc1)O)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C23H19N5O2/c29-19(17-7-4-11-24-13-17)14-28-15-25-22(16-5-2-1-3-6-16)23(28)21-9-8-20(30-21)18-10-12-26-27-18/h1-13,15,19,29H,14H2,(H,26,27)
• InChIKey: BVEIZENEUIHLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]-1H-imidazol-1-yl}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{4-phenyl-5-[5-(2H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}-1-(pyridin-3-yl)ethanol
• 别名: 2-{4-phenyl-5-[5-(1H-pyrazol-5-yl)-2-furyl]-1H-imidazol-1-yl}-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 10.224255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3032708
• LogD (pH = 7.4): 2.4048398
• Log P: 2.406878
• 摩尔折射率: 113.0751 cm^3
• 极化性: 46.653454 Å^3
• 极化表面积: 92.76 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 6