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

• ChemBase编号: 365285
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(c2n(ccn2)C)n(c2ccc(c3[nH]ncc3)cc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C16H14N6/c1-21-10-8-17-15(21)16-18-9-11-22(16)13-4-2-12(3-5-13)14-6-7-19-20-14/h2-11H,1H3,(H,19,20)
• InChIKey: TVJGMONPYSZSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.022545
• LogD (pH = 7.4): 2.1140144
• Log P: 2.115342
• 摩尔折射率: 115.626 cm^3
• 极化性: 33.35295 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 2.89
• LOG S: -3.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3