4-{5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}butan-1-amine

• ChemBase编号: 464584
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c(ncn1CCCCN)c1ccccc1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: NCCCCn1cnc(c1c1ccc(cc1C)n1cccn1)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-18-16-20(28-15-7-13-26-28)10-11-21(18)23-22(19-8-3-2-4-9-19)25-17-27(23)14-6-5-12-24/h2-4,7-11,13,15-17H,5-6,12,14,24H2,1H3
• InChIKey: SPLPSFKBMZLSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}butan-1-amine
• IUPAC传统名: 4-{5-[2-methyl-4-(pyrazol-1-yl)phenyl]-4-phenylimidazol-1-yl}butan-1-amine
• 别名: (4-{5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}butyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7546175
• LogD (pH = 7.4): 1.4498409
• Log P: 4.0583324
• 摩尔折射率: 114.5501 cm^3
• 极化性: 46.878838 Å^3
• 极化表面积: 61.66 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.04
• 极化表面积: 61.66 Å^2
• 可自由旋转的化学键: 7