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

• ChemBase编号: 322841
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nccc1)CC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c27-20(18-8-4-10-22-14-18)15-25-16-23-21(17-6-2-1-3-7-17)19(25)9-13-26-12-5-11-24-26/h1-8,10-12,14,16,20,27H,9,13,15H2
• InChIKey: JXDTWEOSUJTCFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5302433
• LogD (pH = 7.4): 2.1026828
• Log P: 2.1202874
• 摩尔折射率: 115.3508 cm^3
• 极化性: 40.94398 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.39
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7