2-[({[(4-fluorophenyl)methyl]carbamoyl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 422559
• Molecular Formular: C19H25FN6O2
• Molecular Mass: 388.4392032
• Monoisotopic Mass: 388.20230229
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(F)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25FN6O2/c1-24(2)19(28)25-8-3-9-26-17(13-25)10-16(23-26)12-22-18(27)21-11-14-4-6-15(20)7-5-14/h4-7,10H,3,8-9,11-13H2,1-2H3,(H2,21,22,27)
• InChIKey: DONRWVVUKJKCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27500367
• LogD (pH = 7.4): 0.27503154
• Log P: 0.275032
• Molar Refractivity: 114.8167 cm^3
• Polarizability: 38.831123 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -2.45
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4