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

• ChemBase编号: 354191
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CCCc1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CCCc1ccccc1)CC2)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C29H36N4O2/c34-29(32-19-21-35-22-20-32)28-26-23-31(16-7-13-24-9-3-1-4-10-24)18-15-27(26)33(30-28)17-8-14-25-11-5-2-6-12-25/h1-6,9-12H,7-8,13-23H2
• InChIKey: OZCWEQBXVORDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,5-bis(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1,5-bis(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1,5-bis(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): 2.0336068
• LogD (pH = 7.4): 3.7917504
• Log P: 4.454439
• 摩尔折射率: 152.3131 cm^3
• 极化性: 53.557964 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.83
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9