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

• ChemBase编号: 861546
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(c2nnn(c2)CC2CCCCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: C1CCC(CC1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H19N7O/c1-2-4-12(5-3-1)9-25-10-16(22-24-25)18-21-17(23-26-18)13-6-7-14-15(8-13)20-11-19-14/h6-8,10-12H,1-5,9H2,(H,19,20)
• InChIKey: VNKNVYLSKFOWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[1-(cyclohexylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(cyclohexylmethyl)-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): 3.4830742
• LogD (pH = 7.4): 3.73285
• Log P: 3.737598
• 摩尔折射率: 128.7307 cm^3
• 极化性: 38.354286 Å^3
• 极化表面积: 98.31 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: 3.3
• LOG S: -4.57
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 4