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

• ChemBase编号: 745466
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc(no1)c1cc2nc[nH]c2cc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C(c1onc(n1)c1ccc2c(c1)nc[nH]2)N1CCCC1
• InChI: InChI=1S/C19H18N6O/c1-2-9-25(8-1)17(14-4-3-7-20-11-14)19-23-18(24-26-19)13-5-6-15-16(10-13)22-12-21-15/h3-7,10-12,17H,1-2,8-9H2,(H,21,22)
• InChIKey: FHRAXGJRZWRSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[3-pyridinyl(1-pyrrolidinyl)methyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.505411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76445395
• LogD (pH = 7.4): 2.4181204
• Log P: 2.5858228
• 摩尔折射率: 108.6074 cm^3
• 极化性: 38.73607 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.35
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4