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

• ChemBase编号: 351430
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1)Cl
• InChI: InChI=1S/C18H17ClN6/c1-24-10-15(19)17(23-24)18-16(13-5-3-2-4-6-13)22-12-25(18)8-7-14-9-20-11-21-14/h2-6,9-12H,7-8H2,1H3,(H,20,21)
• InChIKey: GTZDZGGJIYHULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1364415
• LogD (pH = 7.4): 2.9499934
• Log P: 3.0209968
• 摩尔折射率: 108.7682 cm^3
• 极化性: 39.46298 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: 2.31
• LOG S: -3.75
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5