3,5-dimethyl-4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 709965
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C2N(Cc3oc(c4n[nH]cc4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C17H20N4O2/c1-11-17(12(2)23-20-11)15-4-3-9-21(15)10-13-5-6-16(22-13)14-7-8-18-19-14/h5-8,15H,3-4,9-10H2,1-2H3,(H,18,19)
• InChIKey: WMRFOHYNXIFXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3,5-dimethyl-4-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-2-yl)isoxazole

理论计算性质

JChem

• Acid pKa: 13.20727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6102328
• LogD (pH = 7.4): 1.1608835
• Log P: 2.1176646
• 摩尔折射率: 88.3277 cm^3
• 极化性: 34.06291 Å^3
• 极化表面积: 71.09 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.93
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4