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

• ChemBase编号: 565577
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: n1c(c2nnn(c2)CCCc2ccccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: c1ccc(cc1)CCCn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H17N7O/c1-2-5-14(6-3-1)7-4-10-27-12-18(24-26-27)20-23-19(25-28-20)15-8-9-16-17(11-15)22-13-21-16/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,21,22)
• InChIKey: IKVQJQKZMRSCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(3-phenylpropyl)-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): 3.889277
• LogD (pH = 7.4): 4.139053
• Log P: 4.1438007
• 摩尔折射率: 136.9543 cm^3
• 极化性: 41.242626 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6