1-(cyclopent-3-en-1-yl)-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 768158
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)C1CC=CC1
• Canonical SMILES: Cc1n[nH]c(c1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C18H18N4/c1-13-11-16(21-20-13)18-17(14-7-3-2-4-8-14)19-12-22(18)15-9-5-6-10-15/h2-8,11-12,15H,9-10H2,1H3,(H,20,21)
• InChIKey: HKZANPLKAUQZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-en-1-yl)-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(cyclopent-3-en-1-yl)-5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazole
• 别名: 5-(1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazol-5-yl)-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.768239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9046056
• LogD (pH = 7.4): 3.0252573
• Log P: 3.0270896
• 摩尔折射率: 89.3736 cm^3
• 极化性: 35.874535 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.15
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3