2-(morpholin-4-yl)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 391628
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)C(N1CCOCC1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H37N5O4/c1-21(29-12-16-35-17-13-29)26(33)31-11-9-24-23(20-31)25(27(34)30-14-18-36-19-15-30)28-32(24)10-5-8-22-6-3-2-4-7-22/h2-4,6-7,21H,5,8-20H2,1H3
• InChIKey: HIEWTKWZFCYKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 3-(4-morpholinylcarbonyl)-5-[2-(4-morpholinyl)propanoyl]-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): 1.0276942
• LogD (pH = 7.4): 1.4559788
• Log P: 1.4653927
• 摩尔折射率: 149.6131 cm^3
• 极化性: 52.675423 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.2
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7