5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 638007
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1n(cnc1c1ccccc1)CCc1c[nH]cn1)Cl)C
• InChI: InChI=1S/C19H19ClN6/c1-13-16(19(20)25(2)24-13)18-17(14-6-4-3-5-7-14)23-12-26(18)9-8-15-10-21-11-22-15/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)
• InChIKey: FDMLPPOZFHERNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 5-chloro-4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1,3-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.434406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5443579
• LogD (pH = 7.4): 2.409728
• Log P: 2.4815273
• 摩尔折射率: 113.7328 cm^3
• 极化性: 41.227337 Å^3
• 极化表面积: 64.32 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: 2.07
• LOG S: -3.65
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5