4-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 378345
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN2CCN(C(=O)COC)CCC2)cc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-23-14-18(12-21-23)22-20(27)17-6-4-16(5-7-17)13-24-8-3-9-25(11-10-24)19(26)15-28-2/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H,22,27)
• InChIKey: FEPREZLXWXCSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 4-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: 4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6411476
• LogD (pH = 7.4): 0.014029438
• Log P: 0.39423954
• Molar Refractivity: 120.6777 cm^3
• Polarizability: 40.79317 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.48
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6