2-cyclohexyl-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzoxazole

• ChemBase编号: 696842
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(oc2c1ccc(C(=O)N1Cc3c([nH]nc3)CC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H22N4O2/c25-20(24-9-8-16-15(12-24)11-21-23-16)14-6-7-17-18(10-14)26-19(22-17)13-4-2-1-3-5-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,21,23)
• InChIKey: NQERGTQEFLWOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzoxazole
• IUPAC传统名: 2-cyclohexyl-6-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzoxazole
• 别名: 5-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.97575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.614177
• LogD (pH = 7.4): 2.6142678
• Log P: 2.61427
• 摩尔折射率: 98.8353 cm^3
• 极化性: 38.09313 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.27
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2