4-[5-(3-cyclopropyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 560981
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: n1c(c2cc(n[nH]2)C2CC2)onc1c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1noc(n1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H11N5O/c1-2-8(1)10-7-11(17-16-10)13-15-12(18-19-13)9-3-5-14-6-4-9/h3-8H,1-2H2,(H,16,17)
• InChIKey: VZWDMCPTXUHKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-cyclopropyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(5-cyclopropyl-2H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(3-cyclopropyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• Log P: 2.0652442
• 摩尔折射率: 90.5855 cm^3
• 极化性: 26.634192 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.42537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0646029
• LogD (pH = 7.4): 2.0612745

Provided by Chembridge

• Log P: 1.5
• LOG S: -2.33
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1