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

• ChemBase编号: 581730
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)nnn(c1)C1CCCCCC1
• Canonical SMILES: C1CCCC(CC1)n1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H19N7O/c1-2-4-6-13(5-3-1)25-10-16(22-24-25)18-21-17(23-26-18)12-7-8-14-15(9-12)20-11-19-14/h7-11,13H,1-6H2,(H,19,20)
• InChIKey: BMBLNSZYRDUZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.502999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.585638
• LogD (pH = 7.4): 3.8354137
• Log P: 3.8401616
• 摩尔折射率: 128.6009 cm^3
• 极化性: 38.354176 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 3
• 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: -4.59
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 3