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

• ChemBase编号: 463816
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n(Cc2c([nH]nc2C)C)cnc1c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1[nH]nc(c1Cn1cnc(c1c1[nH]ccn1)c1ccccc1)C
• InChI: InChI=1S/C18H18N6/c1-12-15(13(2)23-22-12)10-24-11-21-16(14-6-4-3-5-7-14)17(24)18-19-8-9-20-18/h3-9,11H,10H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: POZHPOYSQHMGID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.019389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9250177
• LogD (pH = 7.4): 2.2895687
• Log P: 2.2974174
• 摩尔折射率: 104.6488 cm^3
• 极化性: 36.88987 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4