3-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 339177
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)C(c1n(ncc1)C)CC
• Canonical SMILES: CCC(n1cnc(c1c1cccc(c1)O)c1ccccc1)c1ccnn1C
• InChI: InChI=1S/C22H22N4O/c1-3-19(20-12-13-24-25(20)2)26-15-23-21(16-8-5-4-6-9-16)22(26)17-10-7-11-18(27)14-17/h4-15,19,27H,3H2,1-2H3
• InChIKey: LOTFLKDEVXFMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 3-{3-[1-(2-methylpyrazol-3-yl)propyl]-5-phenylimidazol-4-yl}phenol
• 别名: 3-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.6758375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.178539
• LogD (pH = 7.4): 4.380783
• Log P: 4.3866205
• 摩尔折射率: 118.0046 cm^3
• 极化性: 43.337955 Å^3
• 极化表面积: 55.87 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: 3.83
• LOG S: -4.51
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5