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

• ChemBase编号: 503244
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1noc(c1)c1ccccc1)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1noc(c1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H25N5O3/c1-2-28-19-10-13-27(15-17(19)21(24-28)23(30)26-11-6-7-12-26)22(29)18-14-20(31-25-18)16-8-4-3-5-9-16/h3-5,8-9,14H,2,6-7,10-13,15H2,1H3
• InChIKey: BWMZCBDBKPLQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-phenyl-1,2-oxazole
• 别名: 1-ethyl-5-[(5-phenyl-3-isoxazolyl)carbonyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9188293
• LogD (pH = 7.4): 1.9188299
• Log P: 1.9188299
• 摩尔折射率: 128.6164 cm^3
• 极化性: 44.39493 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -5.3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3