4-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 447928
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(c2n(Cc3c(n(nc3)C)C)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1cnn(c1C)C
• InChI: InChI=1S/C16H22N6/c1-4-5-6-15-18-10-14(20-15)16-17-7-8-22(16)11-13-9-19-21(3)12(13)2/h7-10H,4-6,11H2,1-3H3,(H,18,20)
• InChIKey: HNJHGAJUCGQVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]methyl}-1,5-dimethylpyrazole
• 别名: 2'-butyl-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.682492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0907602
• LogD (pH = 7.4): 2.4285476
• Log P: 2.4352348
• 摩尔折射率: 108.5292 cm^3
• 极化性: 33.205505 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.77
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6