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

• ChemBase编号: 340093
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(c2nnn(c2)CCC2CCCCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: C1CCC(CC1)CCn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H21N7O/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/h6-7,10-13H,1-5,8-9H2,(H,20,21)
• InChIKey: OHGVGROFPKMRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(2-cyclohexylethyl)-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-cyclohexylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(2-cyclohexylethyl)-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): 3.8303437
• LogD (pH = 7.4): 4.0801196
• Log P: 4.0848675
• 摩尔折射率: 133.4087 cm^3
• 极化性: 40.19694 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: 3.83
• LOG S: -5.12
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5