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

• ChemBase ID: 734292
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H28N4O3/c30-21-8-6-20(7-9-21)16-27-11-10-23-22(18-27)24(25(31)28-12-14-32-15-13-28)26-29(23)17-19-4-2-1-3-5-19/h1-9,30H,10-18H2
• InChIKey: JBLBUULTXPMBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• IUPAC Traditional name: 4-{[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• Synonyms: 4-{[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.49048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2805035
• LogD (pH = 7.4): 2.5639598
• Log P: 2.684414
• Molar Refractivity: 135.582 cm^3
• Polarizability: 46.93956 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -3.82
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5