2-{5-[2-(3,4-dimethyl-1H-pyrazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 839026
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(nc(on1)CCc1c(c(n[nH]1)C)C)c1ncccc1
• Canonical SMILES: Cc1n[nH]c(c1C)CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H15N5O/c1-9-10(2)17-18-11(9)6-7-13-16-14(19-20-13)12-5-3-4-8-15-12/h3-5,8H,6-7H2,1-2H3,(H,17,18)
• InChIKey: LFDMVTJICJNWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.384161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.471148
• LogD (pH = 7.4): 2.4740078
• Log P: 2.4740443
• 摩尔折射率: 86.6715 cm^3
• 极化性: 28.289537 Å^3
• 极化表面积: 80.49 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: 0.92
• LOG S: -1.95
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4