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

• ChemBase编号: 417458
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)Cc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cn1cnc(c1c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C19H18N4O/c1-13-16(14(2)22-21-13)11-23-12-20-18(15-7-4-3-5-8-15)19(23)17-9-6-10-24-17/h3-10,12H,11H2,1-2H3,(H,21,22)
• InChIKey: NFFSWELVPIDDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.059406
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.049836
• LogD (pH = 7.4): 3.0979376
• Log P: 3.0985892
• 摩尔折射率: 94.1195 cm^3
• 极化性: 37.651894 Å^3
• 极化表面积: 59.64 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: 1
• Log P: 3.27
• LOG S: -4.32
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4