4-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyridine

• ChemBase编号: 574129
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1cnc(c1c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N5/c1-17(2)13-26-15-24-12-20(26)14-27-16-25-21(18-6-4-3-5-7-18)22(27)19-8-10-23-11-9-19/h3-12,15-17H,13-14H2,1-2H3
• InChIKey: QOPNSHDFSJXIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyridine
• IUPAC传统名: 4-(3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-phenylimidazol-4-yl)pyridine
• 别名: 4-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6577752
• LogD (pH = 7.4): 3.3685591
• Log P: 3.455065
• 摩尔折射率: 107.6163 cm^3
• 极化性: 43.70399 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.24
• LOG S: -4.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6