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

• ChemBase编号: 560534
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)nnn(c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H17N7O/c1-2-4-12(5-3-1)24-9-15(21-23-24)17-20-16(22-25-17)11-6-7-13-14(8-11)19-10-18-13/h6-10,12H,1-5H2,(H,18,19)
• InChIKey: NZXUHYIWMSPQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-cyclohexyl-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(1-cyclohexyl-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-[5-(1-cyclohexyl-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): 3.1653988
• LogD (pH = 7.4): 3.4151745
• Log P: 3.4199224
• 摩尔折射率: 123.9999 cm^3
• 极化性: 36.51193 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: 2.77
• LOG S: -4.01
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 3