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

• ChemBase编号: 608788
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(no1)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O/c1-13(2)19-16-12-23(9-8-17(16)20-21-19)11-15-10-18(22-24-15)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: CDLVQRMDHXRYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7308445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6034516
• LogD (pH = 7.4): 3.1288657
• Log P: 3.3670022
• 摩尔折射率: 96.0748 cm^3
• 极化性: 37.20284 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: 2.4
• LOG S: -2.58
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4