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

• ChemBase编号: 724331
• 分子式: C19H14N6O
• 平均质量: 342.35406
• 单一同位素质量: 342.1229091
• SMILES: n1c(noc1c1cc(Cn2nccc2)ccc1)c1cc2nc[nH]c2cc1
• Canonical SMILES: c1cc(Cn2cccn2)cc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H14N6O/c1-3-13(11-25-8-2-7-22-25)9-15(4-1)19-23-18(24-26-19)14-5-6-16-17(10-14)21-12-20-16/h1-10,12H,11H2,(H,20,21)
• InChIKey: UFUVYVHUCDCCKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3107266
• LogD (pH = 7.4): 3.5607553
• Log P: 3.5655077
• 摩尔折射率: 129.6133 cm^3
• 极化性: 38.492428 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: 2.88
• LOG S: -4.15
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4