2-chloro-5-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 570604
• 分子式: C19H16ClN5
• 平均质量: 349.81684
• 单一同位素质量: 349.10942322
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1cnc(Cl)cc1
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H16ClN5/c1-13-9-16(24-23-13)19-18(15-5-3-2-4-6-15)22-12-25(19)11-14-7-8-17(20)21-10-14/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: CNWIGCOLHOQDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7650385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2441225
• LogD (pH = 7.4): 3.3635223
• Log P: 3.365332
• 摩尔折射率: 100.1656 cm^3
• 极化性: 40.01544 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4