2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 701588
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(CC(=O)N(C)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H31N5O/c1-17-13-18(2)19(20(14-17)26-10-5-7-22-26)15-24-8-6-9-25(12-11-24)16-21(27)23(3)4/h5,7,10,13-14H,6,8-9,11-12,15-16H2,1-4H3
• InChIKey: VHGATAQBKVXKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1487927
• LogD (pH = 7.4): 0.5225856
• Log P: 2.052776
• Molar Refractivity: 111.6605 cm^3
• Polarizability: 42.892525 Å^3
• Polar Surface Area: 44.61 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: 1.83
• LOG S: -3.46
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5