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

• ChemBase编号: 845960
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1cc(no1)c1ccccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H27N5O4/c34-27(25-17-23(30-37-25)21-9-5-2-6-10-21)32-12-11-24-22(19-32)26(28(35)31-13-15-36-16-14-31)29-33(24)18-20-7-3-1-4-8-20/h1-10,17H,11-16,18-19H2
• InChIKey: GSWZHRCGIZNOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(3-phenyl-1,2-oxazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(3-phenyl-1,2-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-5-[(3-phenyl-5-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): 2.6621966
• LogD (pH = 7.4): 2.662197
• Log P: 2.662197
• 摩尔折射率: 150.0139 cm^3
• 极化性: 52.831627 Å^3
• 极化表面积: 93.7 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: 7
• 质子供体: 0
• Log P: 2.47
• LOG S: -5.28
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5