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

• ChemBase编号: 377772
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(c2n(ccn2)CCc2c([nH]nc2C)C)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6/c1-4-5-6-16-19-11-15(20-16)17-18-8-10-23(17)9-7-14-12(2)21-22-13(14)3/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: QSFINPVYZZLSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-1H-imidazol-4-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2-butyl-1H-imidazol-4-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazole
• 别名: 2'-butyl-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.691897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.37869
• LogD (pH = 7.4): 2.7247183
• Log P: 2.73159
• 摩尔折射率: 102.6597 cm^3
• 极化性: 34.970573 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.75
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7