4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(propan-2-yl)-1,3-oxazole

• ChemBase编号: 541568
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1nc(oc1)C(C)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O/c1-4-13-12-8-19(6-5-14(12)18-17-13)7-11-9-20-15(16-11)10(2)3/h9-10H,4-8H2,1-3H3,(H,17,18)
• InChIKey: MMKDSGNOYJKRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(propan-2-yl)-1,3-oxazole
• IUPAC传统名: 4-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-isopropyl-1,3-oxazole
• 别名: 3-ethyl-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.792406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2511333
• LogD (pH = 7.4): 1.8780415
• Log P: 1.896344
• 摩尔折射率: 79.2459 cm^3
• 极化性: 29.838963 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.4
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4