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

• ChemBase ID: 736461
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)CCc1ncccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCc1ccccn1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(9-8-17-7-1-2-10-22-17)23-14-18-13-19-15-25(11-4-12-26(19)24-18)21(28)16-5-3-6-16/h1-2,7,10,13,16H,3-6,8-9,11-12,14-15H2,(H,23,27)
• InChIKey: ZBNKRRNFFZOZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51724833
• LogD (pH = 7.4): 0.56282115
• Log P: 0.56343675
• Molar Refractivity: 116.6866 cm^3
• Polarizability: 40.735466 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -1.77
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6