4-{5-[2-(morpholin-4-yl)ethyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 367523
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CCN1CCOCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CCN1CCOCC1)CC2)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H37N5O3/c32-26(30-15-19-34-20-16-30)25-23-21-29(12-11-28-13-17-33-18-14-28)10-8-24(23)31(27-25)9-4-7-22-5-2-1-3-6-22/h1-3,5-6H,4,7-21H2
• InChIKey: WEQHSGPKVYMTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(morpholin-4-yl)ethyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[2-(morpholin-4-yl)ethyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 3-(4-morpholinylcarbonyl)-5-[2-(4-morpholinyl)ethyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24049199
• LogD (pH = 7.4): 1.4192694
• Log P: 1.7968801
• 摩尔折射率: 145.4381 cm^3
• 极化性: 51.05463 Å^3
• 极化表面积: 63.07 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: 1.87
• LOG S: -1.83
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8