3-[3-(furan-3-yl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

• ChemBase编号: 386880
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cocc2)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1cocc1
• InChI: InChI=1S/C18H16N4O/c1-21-13-19-10-17(21)11-22-7-5-18(20-22)15-4-2-3-14(9-15)16-6-8-23-12-16/h2-10,12-13H,11H2,1H3
• InChIKey: JOQLLSOGPNPMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-3-yl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole
• IUPAC传统名: 3-[3-(furan-3-yl)phenyl]-1-[(3-methylimidazol-4-yl)methyl]pyrazole
• 别名: 3-[3-(3-furyl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4414723
• LogD (pH = 7.4): 2.9060655
• Log P: 2.9713328
• 摩尔折射率: 99.7168 cm^3
• 极化性: 35.877636 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 3.03
• LOG S: -4.01
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4