ethyl 4-{1-[1-(furan-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 661368
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2occc2)C)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1c(ncn1C(c1ccco1)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-3-27-21(26)19-16(12-23-24-19)20-18(15-8-5-4-6-9-15)22-13-25(20)14(2)17-10-7-11-28-17/h4-14H,3H2,1-2H3,(H,23,24)
• InChIKey: BXAFRQSBZPDCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[1-(furan-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{3-[1-(furan-2-yl)ethyl]-5-phenylimidazol-4-yl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{1-[1-(2-furyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.223768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6443784
• LogD (pH = 7.4): 3.7285008
• Log P: 3.7303681
• 摩尔折射率: 105.199 cm^3
• 极化性: 42.196 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.29
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7