1-[(2-methyloxolan-2-yl)methyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole

• ChemBase编号: 504391
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n(CC2(OCCC2)C)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CC1(CCCO1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H18N4O2/c1-16(6-2-10-21-16)11-20-9-8-17-15(20)14-4-3-13(22-14)12-5-7-18-19-12/h3-5,7-9H,2,6,10-11H2,1H3,(H,18,19)
• InChIKey: KGUBNOQGGLYANB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.107509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0370846
• LogD (pH = 7.4): 2.118725
• Log P: 2.1198952
• 摩尔折射率: 92.624 cm^3
• 极化性: 32.98928 Å^3
• 极化表面积: 68.87 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.23
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4