5-{5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 387767
• 分子式: C19H15N7O
• 平均质量: 357.3687
• 单一同位素质量: 357.13380814
• SMILES: n1c(c2nnn(c2)CCc2ccccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: c1ccc(cc1)CCn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H15N7O/c1-2-4-13(5-3-1)8-9-26-11-17(23-25-26)19-22-18(24-27-19)14-6-7-15-16(10-14)21-12-20-15/h1-7,10-12H,8-9H2,(H,20,21)
• InChIKey: YGFCWULUEKICAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4690378
• LogD (pH = 7.4): 3.7188137
• Log P: 3.7235615
• 摩尔折射率: 132.3533 cm^3
• 极化性: 39.397385 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5