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

• ChemBase ID: 327410
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-2-3-9-20-10-6-13-22-17(15-20)14-16(19-22)7-8-18(23)21-11-4-5-12-21/h2-3,14H,4-13,15H2,1H3/b3-2+
• InChIKey: MBIKJOXQWIJKKQ-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-(pyrrolidin-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-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 5-[(2E)-2-buten-1-yl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1565125
• LogD (pH = 7.4): 0.6026461
• Log P: 1.2712632
• Molar Refractivity: 105.7556 cm^3
• Polarizability: 35.709457 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -2.84
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5