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

• ChemBase ID: 690358
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-3-7-20-8-4-9-22-17(15-20)14-16(19-22)5-6-18(23)21-10-12-24-13-11-21/h2-3,14H,4-13,15H2,1H3/b3-2+
• InChIKey: DHWUSRRTCYTXLX-NSCUHMNNSA-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-(morpholin-4-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-(morpholin-4-yl)propan-1-one
• Synonyms: 5-[(2E)-2-buten-1-yl]-2-[3-(4-morpholinyl)-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): -1.7808105
• LogD (pH = 7.4): -0.021651778
• Log P: 0.6469654
• Molar Refractivity: 107.2891 cm^3
• Polarizability: 36.40599 Å^3
• Polar Surface Area: 50.6 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: 1.07
• LOG S: -2.54
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5