4-[1-benzyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 686505
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC=C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-2-9-23-10-8-19-18(16-23)20(21(26)24-11-13-27-14-12-24)22-25(19)15-17-6-4-3-5-7-17/h2-7H,1,8-16H2
• InChIKey: VXZZQYAWOOGZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-benzyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-benzyl-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 5-allyl-1-benzyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7965267
• LogD (pH = 7.4): 1.9203105
• Log P: 1.9947561
• Molar Refractivity: 118.1512 cm^3
• Polarizability: 40.184258 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.19
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5