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

• ChemBase ID: 641583
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)CCc1cnccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(8-7-16-4-2-9-22-13-16)23-14-18-12-19-15-25(10-3-11-26(19)24-18)21(28)17-5-1-6-17/h2,4,9,12-13,17H,1,3,5-8,10-11,14-15H2,(H,23,27)
• InChIKey: CVSGCZGPGHRKJH-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-3-yl)propanamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0813265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5975803
• LogD (pH = 7.4): 0.6881982
• Log P: 0.6895208
• Molar Refractivity: 117.1104 cm^3
• Polarizability: 40.734993 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