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

• ChemBase ID: 526541
• Molecular Formular: C18H21ClFN5O2
• Molecular Mass: 393.8430432
• Monoisotopic Mass: 393.13678084
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)F)Cl)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H21ClFN5O2/c1-23(2)18(27)24-6-3-7-25-14(11-24)9-13(22-25)10-21-17(26)15-5-4-12(20)8-16(15)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: GLAWMOOOVPQPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.265028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1186191
• LogD (pH = 7.4): 1.1186466
• Log P: 1.1186475
• Molar Refractivity: 112.106 cm^3
• Polarizability: 37.591595 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: 1.3
• LOG S: -3.18
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3