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

• ChemBase编号: 609631
• 分子式: C17H13N5O
• 平均质量: 303.31802
• 单一同位素质量: 303.11201006
• SMILES: n1c(onc1C)c1cc(c2cc(c3n[nH]cc3)ccc2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C17H13N5O/c1-11-20-17(23-22-11)14-5-7-18-16(10-14)13-4-2-3-12(9-13)15-6-8-19-21-15/h2-10H,1H3,(H,19,21)
• InChIKey: DTVUGZMDAPVRIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5182583
• LogD (pH = 7.4): 3.518484
• Log P: 3.518487
• 摩尔折射率: 97.459 cm^3
• 极化性: 35.338184 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.76
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3