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

• ChemBase编号: 352392
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(nc(on1)CCn1nc(cc1)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1ccn(n1)CCc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H15N5O/c1-11-6-9-21(19-11)10-7-15-18-16(20-22-15)13-3-2-4-14-12(13)5-8-17-14/h2-6,8-9,17H,7,10H2,1H3
• InChIKey: HIWPNOCSLIUKGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.955736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8935616
• LogD (pH = 7.4): 2.894623
• Log P: 2.8946366
• 摩尔折射率: 105.3056 cm^3
• 极化性: 32.611683 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.9
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4