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

• ChemBase编号: 315132
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(F)cccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1F)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H29FN4O3/c28-23-11-5-4-10-21(23)26(33)31-14-12-24-22(19-31)25(27(34)30-15-17-35-18-16-30)29-32(24)13-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11H,6,9,12-19H2
• InChIKey: IADKKYFKKDCPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-fluorobenzoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-fluorobenzoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(2-fluorobenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2205062
• LogD (pH = 7.4): 3.220507
• Log P: 3.220507
• 摩尔折射率: 143.5026 cm^3
• 极化性: 49.179054 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.98
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6