1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 729426
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C18H24N4O/c1-13-9-14(2)18(22-7-4-6-20-22)16(10-13)12-21-8-5-17(23)19-11-15(21)3/h4,6-7,9-10,15H,5,8,11-12H2,1-3H3,(H,19,23)
• InChIKey: SRWZTUKYKALEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6557882
• LogD (pH = 7.4): 1.0338761
• Log P: 2.4040835
• Molar Refractivity: 92.9975 cm^3
• Polarizability: 35.83274 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3