N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 781699
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C22H27N5O2/c1-26(15-16-6-8-20(29-2)22-19(16)5-3-11-24-22)21(28)9-7-17-13-18-14-23-10-4-12-27(18)25-17/h3,5-6,8,11,13,23H,4,7,9-10,12,14-15H2,1-2H3
• InChIKey: WNFBGUJCUSVAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8072819
• LogD (pH = 7.4): -0.18542588
• Log P: 1.0889896
• Molar Refractivity: 123.0808 cm^3
• Polarizability: 44.36155 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.68
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6