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

• ChemBase编号: 844240
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(onc1CC)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H33N5O4/c1-3-22-24(19(2)36-29-22)26(33)31-13-11-23-21(18-31)25(27(34)30-14-16-35-17-15-30)28-32(23)12-7-10-20-8-5-4-6-9-20/h4-6,8-9H,3,7,10-18H2,1-2H3
• InChIKey: PUJLQVXLTYSGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-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): 2.47381
• LogD (pH = 7.4): 2.4738176
• Log P: 2.4738176
• 摩尔折射率: 149.0963 cm^3
• 极化性: 50.893616 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: 2.15
• LOG S: -5.31
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6