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

• ChemBase编号: 744193
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)c1ncccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H29N5O3/c32-25(22-10-4-5-12-27-22)30-14-11-23-21(19-30)24(26(33)29-15-17-34-18-16-29)28-31(23)13-6-9-20-7-2-1-3-8-20/h1-5,7-8,10,12H,6,9,11,13-19H2
• InChIKey: CTHUDYWBFFQQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-5-(2-pyridinylcarbonyl)-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): 2.245967
• LogD (pH = 7.4): 2.2459826
• Log P: 2.245983
• 摩尔折射率: 140.7573 cm^3
• 极化性: 48.611675 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.11
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6