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

• ChemBase编号: 846310
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)OCCO)Cc1[nH]nc(c1)C
• Canonical SMILES: OCCOc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C22H22N4O2/c1-16-13-19(25-24-16)14-26-15-23-21(17-5-3-2-4-6-17)22(26)18-7-9-20(10-8-18)28-12-11-27/h2-10,13,15,27H,11-12,14H2,1H3,(H,24,25)
• InChIKey: ZHSVDJJCBAYPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.631256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.66334
• LogD (pH = 7.4): 2.9065309
• Log P: 2.911009
• 摩尔折射率: 109.2119 cm^3
• 极化性: 43.982113 Å^3
• 极化表面积: 75.96 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: 2
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7