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

• ChemBase ID: 569068
• Molecular Formular: C28H29N5O
• Molecular Mass: 451.56276
• Monoisotopic Mass: 451.23721057
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C28H29N5O/c34-28(32-15-6-7-16-32)27-24-20-31(19-22-12-14-29-25-11-5-4-10-23(22)25)17-13-26(24)33(30-27)18-21-8-2-1-3-9-21/h1-5,8-12,14H,6-7,13,15-20H2
• InChIKey: QWAMWWWZVQUWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8055686
• LogD (pH = 7.4): 3.4320867
• Log P: 3.769932
• Molar Refractivity: 145.9889 cm^3
• Polarizability: 52.289047 Å^3
• Polar Surface Area: 54.26 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: 3.18
• LOG S: -5.08
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5