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

• ChemBase编号: 571612
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1(nc(cc1C)C)Cc1nc(no1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H15N5O/c1-10-8-11(2)21(19-10)9-15-18-16(20-22-15)13-4-3-5-14-12(13)6-7-17-14/h3-8,17H,9H2,1-2H3
• InChIKey: QMDMWCUSYXQMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.95531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.85783
• LogD (pH = 7.4): 2.8603492
• Log P: 2.8603814
• 摩尔折射率: 105.7559 cm^3
• 极化性: 32.6111 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.04
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 3