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

• ChemBase编号: 664767
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(onc1C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1onc(c1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H24N4O/c1-16-21(17(2)29-27-16)14-28-13-12-23-22(15-28)24(26-25-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,25,26)
• InChIKey: HHQIXFOXQGSYMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9397527
• LogD (pH = 7.4): 3.622512
• Log P: 4.050266
• 摩尔折射率: 117.2818 cm^3
• 极化性: 46.29852 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: 3.94
• LOG S: -4.35
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4