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

• ChemBase编号: 509526
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cn(nc2)C)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)c1n(cnc1c1ccccc1)Cc1cnn(c1)C)Cl
• InChI: InChI=1S/C18H17ClN6/c1-23-9-13(8-21-23)10-25-12-20-16(14-6-4-3-5-7-14)18(25)17-15(19)11-24(2)22-17/h3-9,11-12H,10H2,1-2H3
• InChIKey: HANCHQTZLYVQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2123363
• LogD (pH = 7.4): 3.2483592
• Log P: 3.2488422
• 摩尔折射率: 120.5396 cm^3
• 极化性: 39.451515 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.91
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4