N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 353540
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)CCNC(=O)c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C18H30N6O2/c1-14(2)22-8-10-23(11-9-22)17(25)4-6-20-18(26)16-12-15-13-19-5-3-7-24(15)21-16/h12,14,19H,3-11,13H2,1-2H3,(H,20,26)
• InChIKey: QAABRIOEHUWJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.507472
• LogD (pH = 7.4): -2.1029463
• Log P: -0.7960346
• Molar Refractivity: 112.2035 cm^3
• Polarizability: 38.505863 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.33
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 5