3-{5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 522831
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H31N5O/c1-3-4-8-22-9-5-10-24-18(16-22)15-17(20-24)6-7-19(25)23-13-11-21(2)12-14-23/h3-4,15H,5-14,16H2,1-2H3/b4-3+
• InChIKey: WTKWJHNMLYUYEH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{5-[(2E)-but-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 5-[(2E)-2-buten-1-yl]-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2801957
• LogD (pH = 7.4): -0.11885212
• Log P: 0.7125854
• Molar Refractivity: 114.2647 cm^3
• Polarizability: 39.078365 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.01
• LOG S: -2.58
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5