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

• ChemBase编号: 614259
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1noc(c1)c1ccccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1noc(c1)c1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H31N5O4/c1-18(2)8-11-31-22-9-10-30(17-20(22)24(27-31)26(33)29-12-14-34-15-13-29)25(32)21-16-23(35-28-21)19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3
• InChIKey: JCPSRIAAJILJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-(5-phenyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-(5-phenyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[(5-phenyl-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): 2.5486417
• LogD (pH = 7.4): 2.5486422
• Log P: 2.5486422
• 摩尔折射率: 143.8235 cm^3
• 极化性: 50.617233 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.32
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5