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

• ChemBase ID: 839021
• Molecular Formular: C19H24ClN5O2
• Molecular Mass: 389.87916
• Monoisotopic Mass: 389.16185271
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(Cl)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H24ClN5O2/c1-23(2)19(27)24-8-3-9-25-17(13-24)11-16(22-25)12-21-18(26)10-14-4-6-15(20)7-5-14/h4-7,11H,3,8-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: BMFSSCOWGJNZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9560825
• LogD (pH = 7.4): 0.95611024
• Log P: 0.9561109
• Molar Refractivity: 115.941 cm^3
• Polarizability: 39.865807 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.77
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4