2-{[(4-chloro-2-fluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 778345
• Molecular Formular: C17H19ClFN5O2
• Molecular Mass: 379.8164632
• Monoisotopic Mass: 379.12113077
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)Cl)F)CCN(C(=O)N(C)C)C2
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H19ClFN5O2/c1-22(2)17(26)23-5-6-24-13(10-23)8-12(21-24)9-20-16(25)14-4-3-11(18)7-15(14)19/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,25)
• InChIKey: ZVQREIYRCHUHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chloro-2-fluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[(4-chloro-2-fluorophenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(4-chloro-2-fluorobenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0586601
• LogD (pH = 7.4): 1.058686
• Log P: 1.0586877
• Molar Refractivity: 107.2406 cm^3
• Polarizability: 35.75648 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: 0.41
• LOG S: -2.32
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3