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

• ChemBase ID: 344793
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)F)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(c(c1)C)F)N(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-13-9-14(5-6-17(13)20)18(26)21-11-15-10-16-12-24(19(27)23(2)3)7-4-8-25(16)22-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,21,26)
• InChIKey: TZWKSCZBIBNTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0279957
• LogD (pH = 7.4): 1.0280238
• Log P: 1.0280242
• Molar Refractivity: 112.3424 cm^3
• Polarizability: 37.39673 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: 2.03
• LOG S: -3.66
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3