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

• ChemBase编号: 426311
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C)C
• InChI: InChI=1S/C17H18N6O/c1-10(2)6-12-8-15(23(3)21-12)17-20-16(22-24-17)11-4-5-13-14(7-11)19-9-18-13/h4-5,7-10H,6H2,1-3H3,(H,18,19)
• InChIKey: ICHJCVRNKZKBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-[5-(3-isobutyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.505755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0385509
• LogD (pH = 7.4): 3.2884126
• Log P: 3.293162
• 摩尔折射率: 123.2462 cm^3
• 极化性: 36.184418 Å^3
• 极化表面积: 85.42 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: 2.93
• LOG S: -4.05
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4