3-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole

• ChemBase编号: 681021
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nocc2)C1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1nocc1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-2-14(13-6-4-3-5-7-13)18-15-12-23(10-8-16(15)20-21-18)19(24)17-9-11-25-22-17/h3-7,9,11,14H,2,8,10,12H2,1H3,(H,20,21)
• InChIKey: DTJQMJLBDUEFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• 别名: 5-(isoxazol-3-ylcarbonyl)-3-(1-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.188507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7345195
• LogD (pH = 7.4): 2.7347412
• Log P: 2.734744
• 摩尔折射率: 96.0862 cm^3
• 极化性: 35.39382 Å^3
• 极化表面积: 75.02 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: 2.44
• LOG S: -3.73
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4