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

• ChemBase ID: 653299
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c12n(nc(c1)CNC(=O)C(OCCC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCOC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-10-26-14(2)18(24)20-12-16-11-17-13-22(8-5-9-23(17)21-16)19(25)15-6-4-7-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: CCEBZQAWIRYAHC-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)-2-propoxypropanamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-propoxypropanamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-propoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90222913
• LogD (pH = 7.4): 0.9022568
• Log P: 0.90225774
• Molar Refractivity: 110.1643 cm^3
• Polarizability: 38.276684 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.16
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7