2-(4-chlorophenyl)-5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 792856
• 分子式: C20H19ClN6
• 平均质量: 378.85806
• 单一同位素质量: 378.13597232
• SMILES: c1(n(ccn1)CCc1c([nH]nc1C)C)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H19ClN6/c1-13-18(14(2)26-25-13)7-9-27-10-8-22-20(27)16-11-23-19(24-12-16)15-3-5-17(21)6-4-15/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,26)
• InChIKey: VOSZBFPLPXYCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(4-chlorophenyl)-5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(4-chlorophenyl)-5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 16.232939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3585706
• LogD (pH = 7.4): 3.7487664
• Log P: 3.757787
• 摩尔折射率: 128.6875 cm^3
• 极化性: 41.21662 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5