3-[5-(2-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 654707
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C2)CCC(=O)N
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)CCC(=O)N)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)18-16(23)5-4-13-10-14-11-20(9-6-15(17)22)7-3-8-21(14)19-13/h10,12H,3-9,11H2,1-2H3,(H2,17,22)(H,18,23)
• InChIKey: AYDIQZFPCSDFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[5-(2-carbamoylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide
• Synonyms: 3-[5-(3-amino-3-oxopropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4300134
• LogD (pH = 7.4): -1.6558483
• Log P: -0.79465866
• Molar Refractivity: 100.2553 cm^3
• Polarizability: 34.226303 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.7
• LOG S: -1.4
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7