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

• ChemBase编号: 338196
• 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)c1noc(c1)CCC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H33N5O4/c1-2-7-21-18-23(29-36-21)26(33)31-13-11-24-22(19-31)25(27(34)30-14-16-35-17-15-30)28-32(24)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,18H,2,6-7,10-17,19H2,1H3
• InChIKey: QWNDFRKAQGDFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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): 2.9948523
• LogD (pH = 7.4): 2.994853
• Log P: 2.994853
• 摩尔折射率: 148.6309 cm^3
• 极化性: 50.974445 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -5.84
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6