4-(2-methoxyacetyl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 705145
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-22-18(16(13-20-22)15-7-4-3-5-8-15)21-19(26)24-10-6-9-23(11-12-24)17(25)14-27-2/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,21,26)
• InChIKey: PKHGNUHRQWPLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyacetyl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methoxyacetyl)-N-(2-methyl-4-phenylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(methoxyacetyl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.078862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4489605
• LogD (pH = 7.4): 0.44899008
• Log P: 0.44899133
• Molar Refractivity: 114.3241 cm^3
• Polarizability: 39.93227 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.77
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4