2-(4-methyl-1H-imidazol-5-yl)-1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazole

• ChemBase编号: 388244
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(c3[nH]ncc3)cc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C16H14N6/c1-11-15(19-10-18-11)16-17-8-9-22(16)13-4-2-12(3-5-13)14-6-7-20-21-14/h2-10H,1H3,(H,18,19)(H,20,21)
• InChIKey: DMIWUJFUJIBZKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.945227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1341535
• LogD (pH = 7.4): 1.5555751
• Log P: 1.5654923
• 摩尔折射率: 105.2329 cm^3
• 极化性: 34.049644 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.45
• LOG S: -4.26
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3