3-cyclohexyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,2-oxazole

• ChemBase编号: 433119
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1noc(c1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H22N4O/c1-2-4-12(5-3-1)15-8-13(21-19-15)9-20-7-6-14-16(10-20)18-11-17-14/h8,11-12H,1-7,9-10H2,(H,17,18)
• InChIKey: WYLFWBBHELEDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,2-oxazole
• IUPAC传统名: 3-cyclohexyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,2-oxazole
• 别名: 5-[(3-cyclohexylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9281455
• LogD (pH = 7.4): 1.7911459
• Log P: 1.8627247
• 摩尔折射率: 82.0566 cm^3
• 极化性: 31.041843 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.55
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3