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

• ChemBase编号: 790766
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1nccn1CCc1c[nH]cn1)n1cccn1
• InChI: InChI=1S/C18H18N6/c1-14-11-16(24-8-2-6-22-24)3-4-17(14)18-20-7-10-23(18)9-5-15-12-19-13-21-15/h2-4,6-8,10-13H,5,9H2,1H3,(H,19,21)
• InChIKey: AQYGHWQQARSUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4345875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1219462
• LogD (pH = 7.4): 2.5284832
• Log P: 2.6269498
• 摩尔折射率: 104.1586 cm^3
• 极化性: 36.1915 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5