N,N-dimethyl-2-[(2-phenoxyacetamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 625112
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)COc1ccccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(COc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)23-9-6-10-24-16(13-23)11-15(21-24)12-20-18(25)14-27-17-7-4-3-5-8-17/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H,20,25)
• InChIKey: YTXVIHGKTOYRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(2-phenoxyacetamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-[(2-phenoxyacetamido)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(phenoxyacetyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034601603
• LogD (pH = 7.4): 0.034628924
• Log P: 0.034629997
• Molar Refractivity: 112.3764 cm^3
• Polarizability: 38.67145 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5