1-[4-({4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 494660
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H31N5O3/c1-17(2)28-16-21(13-24-28)23(30)27-10-11-31-22-5-4-19(12-20(22)15-27)14-25-6-8-26(9-7-25)18(3)29/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3
• InChIKey: GCBFQNWGYBZCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(1-isopropylpyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27566567
• LogD (pH = 7.4): 0.8151327
• Log P: 0.8831689
• Molar Refractivity: 130.9714 cm^3
• Polarizability: 45.390053 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.6
• LOG S: -1.76
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3