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

• ChemBase编号: 858391
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(onc1C)c1ccccc1)CN1Cc2c(n[nH]c2CC1)Cc1ccccc1
• Canonical SMILES: Cc1noc(c1CN1CCc2c(C1)c(n[nH]2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-17-20(24(29-27-17)19-10-6-3-7-11-19)15-28-13-12-22-21(16-28)23(26-25-22)14-18-8-4-2-5-9-18/h2-11H,12-16H2,1H3,(H,25,26)
• InChIKey: DSZADXKHGWPBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.578615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.420819
• LogD (pH = 7.4): 3.153021
• Log P: 3.7033398
• 摩尔折射率: 116.5588 cm^3
• 极化性: 44.902393 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.17
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5