4-{[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 347470
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O3/c32-23-10-8-22(9-11-23)19-29-14-12-25-24(20-29)26(27(33)30-15-17-34-18-16-30)28-31(25)13-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,32H,4,7,12-20H2
• InChIKey: LLZOHOQLZZCVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 4-{[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• 别名: 4-{[3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0235343
• LogD (pH = 7.4): 3.299596
• Log P: 3.4176438
• 摩尔折射率: 144.938 cm^3
• 极化性: 50.546814 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.490452

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.11
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7