2-{[(2,3-difluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 556121
• Molecular Formular: C18H21F2N5O2
• Molecular Mass: 377.3884464
• Monoisotopic Mass: 377.16633138
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(F)ccc1)F)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C18H21F2N5O2/c1-23(2)18(27)24-7-4-8-25-13(11-24)9-12(22-25)10-21-17(26)14-5-3-6-15(19)16(14)20/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,21,26)
• InChIKey: NNJLGWPLZNLVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,3-difluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(2,3-difluorophenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(2,3-difluorobenzoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.516553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65727633
• LogD (pH = 7.4): 0.6573014
• Log P: 0.65730476
• Molar Refractivity: 107.5176 cm^3
• Polarizability: 35.400246 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.54
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3