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

• ChemBase编号: 547947
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: n1c(c2c(n[nH]c2)C)onc1c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1c1noc(n1)c1c[nH]nc1C
• InChI: InChI=1S/C12H11N5O/c1-7-3-4-13-5-9(7)11-15-12(18-17-11)10-6-14-16-8(10)2/h3-6H,1-2H3,(H,14,16)
• InChIKey: UEEABLBCNCBYJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8481655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9205614
• LogD (pH = 7.4): 1.9584239
• Log P: 1.9742264
• 摩尔折射率: 88.35 cm^3
• 极化性: 25.45072 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.6
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2