[(4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase ID: 636950
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1(ncc(c1)CN1CC(CN(C)C)COCC1)c1cc(c(cc1)C)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-5-6-20(9-17(16)2)24-14-18(10-21-24)12-23-7-8-25-15-19(13-23)11-22(3)4/h5-6,9-10,14,19H,7-8,11-13,15H2,1-4H3
• InChIKey: HYDPYROKGJCHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC Traditional name: [(4-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• Synonyms: 1-(4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.405583
• LogD (pH = 7.4): 0.63258755
• Log P: 2.8812337
• Molar Refractivity: 104.6958 cm^3
• Polarizability: 40.54524 Å^3
• Polar Surface Area: 33.53 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: 3.11
• LOG S: -3.35
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5