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

• ChemBase编号: 859800
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1noc(c1)CCC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H31N5O4/c1-2-6-20-17-22(28-35-20)25(32)30-11-10-23-21(18-30)24(26(33)29-13-15-34-16-14-29)27-31(23)12-9-19-7-4-3-5-8-19/h3-5,7-8,17H,2,6,9-16,18H2,1H3
• InChIKey: IVYXHMJRORBILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(2-phenylethyl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-5-[(5-propyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5502837
• LogD (pH = 7.4): 2.5502844
• Log P: 2.5502844
• 摩尔折射率: 144.0299 cm^3
• 极化性: 49.13895 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -5.27
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5