5-cyclopropyl-3-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazole

• ChemBase编号: 317993
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(onc1CCn1c(c2oc(c3n[nH]cc3)cc2)ncc1)C1CC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nccn1CCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H16N6O2/c1-2-11(1)17-20-15(22-25-17)6-9-23-10-8-18-16(23)14-4-3-13(24-14)12-5-7-19-21-12/h3-5,7-8,10-11H,1-2,6,9H2,(H,19,21)
• InChIKey: AUSSGNFNWVEFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopropyl-3-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}ethyl)-1,2,4-oxadiazole
• 别名: 5-cyclopropyl-3-(2-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 13.107988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4295652
• LogD (pH = 7.4): 2.516033
• Log P: 2.517275
• 摩尔折射率: 101.0098 cm^3
• 极化性: 35.011513 Å^3
• 极化表面积: 98.56 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.21
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 6