1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(furan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 671163
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1cocc1)Cc1n[nH]c(c1)C1CC1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cocc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H18N4O/c1-2-4-15(5-3-1)19-20(16-8-9-25-12-16)24(13-21-19)11-17-10-18(23-22-17)14-6-7-14/h1-5,8-10,12-14H,6-7,11H2,(H,22,23)
• InChIKey: RXTHHLUGWHXOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(furan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(furan-3-yl)-4-phenylimidazole
• 别名: 5-cyclopropyl-3-{[5-(3-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.922954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4061496
• LogD (pH = 7.4): 3.5501933
• Log P: 3.5524592
• 摩尔折射率: 96.3217 cm^3
• 极化性: 38.83152 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.46
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5