3-[3-(4-methoxy-2-methylphenyl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

• ChemBase编号: 718692
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2c(cc(cc2)OC)C)ccc1
• Canonical SMILES: COc1ccc(c(c1)C)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C22H22N4O/c1-16-11-20(27-3)7-8-21(16)17-5-4-6-18(12-17)22-9-10-26(24-22)14-19-13-23-15-25(19)2/h4-13,15H,14H2,1-3H3
• InChIKey: OHECGMSZIBRDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxy-2-methylphenyl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole
• IUPAC传统名: 3-[3-(4-methoxy-2-methylphenyl)phenyl]-1-[(3-methylimidazol-4-yl)methyl]pyrazole
• 别名: 3-(4'-methoxy-2'-methyl-3-biphenylyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6569765
• LogD (pH = 7.4): 4.12157
• Log P: 4.186837
• 摩尔折射率: 118.7078 cm^3
• 极化性: 43.330105 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 3.97
• LOG S: -5.21
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5