3-{1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutyl}pyridine

• ChemBase编号: 444720
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2cnccc2)CC(C)C)c(nn(c1)C)C
• Canonical SMILES: CC(CC(n1cnc(c1c1cn(nc1C)C)c1ccccc1)c1cccnc1)C
• InChI: InChI=1S/C24H27N5/c1-17(2)13-22(20-11-8-12-25-14-20)29-16-26-23(19-9-6-5-7-10-19)24(29)21-15-28(4)27-18(21)3/h5-12,14-17,22H,13H2,1-4H3
• InChIKey: FKXVCDCWAHTBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutyl}pyridine
• IUPAC传统名: 3-{1-[5-(1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-3-methylbutyl}pyridine
• 别名: 3-{1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1505218
• LogD (pH = 7.4): 4.4114094
• Log P: 4.41547
• 摩尔折射率: 127.7304 cm^3
• 极化性: 47.313633 Å^3
• 极化表面积: 48.53 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: 3.89
• LOG S: -4.03
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6