1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 647468
• Molecular Formular: C27H27N5O
• Molecular Mass: 437.53618
• Monoisotopic Mass: 437.22156051
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CCC(=O)N(Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccncc1)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N5O/c33-26-13-16-30(17-18-31(26)19-22-11-14-28-15-12-22)20-24-21-32(25-9-5-2-6-10-25)29-27(24)23-7-3-1-4-8-23/h1-12,14-15,21H,13,16-20H2
• InChIKey: XHUUEEKXSOZTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8615457
• LogD (pH = 7.4): 2.7101245
• Log P: 3.7242181
• Molar Refractivity: 130.6129 cm^3
• Polarizability: 52.019783 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.82
• LOG S: -1.62
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6