1-[3-(4-tert-butylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 486611
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1cc(no1)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(C)(C)C)CCc1onc(c1)O
• InChI: InChI=1S/C22H26N4O3/c1-22(2,3)15-6-4-14(5-7-15)21-17-13-26(11-10-18(17)23-24-21)20(28)9-8-16-12-19(27)25-29-16/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)(H,25,27)
• InChIKey: VGBBIUQDVJDIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(4-tert-butylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.9695745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3280897
• LogD (pH = 7.4): 2.1176882
• Log P: 3.4534807
• 摩尔折射率: 112.3777 cm^3
• 极化性: 43.070457 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.24
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5