2-methoxy-5-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol

• ChemBase编号: 571351
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2c(ncn2CCc2cc(c(cc2)OC)O)c2ccccc2)cn(nc1)C
• Canonical SMILES: COc1ccc(cc1O)CCn1cnc(c1c1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-14-18(13-24-25)22-21(17-6-4-3-5-7-17)23-15-26(22)11-10-16-8-9-20(28-2)19(27)12-16/h3-9,12-15,27H,10-11H2,1-2H3
• InChIKey: MICAWABOKPPEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol
• IUPAC传统名: 2-methoxy-5-{2-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}phenol
• 别名: 2-methoxy-5-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.01259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5218003
• LogD (pH = 7.4): 3.655369
• Log P: 3.6585119
• 摩尔折射率: 120.4025 cm^3
• 极化性: 43.898903 Å^3
• 极化表面积: 65.1 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.63
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 6