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

• ChemBase ID: 593050
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C#N)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-23(2)19(27)24-7-4-8-25-17(13-24)10-16(22-25)12-21-18(26)15-6-3-5-14(9-15)11-20/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3,(H,21,26)
• InChIKey: XXCXWVIBTCZHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.8064 cm^3
• Polarizability: 37.767338 Å^3
• Polar Surface Area: 94.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.242379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22796859
• LogD (pH = 7.4): 0.22799663
• Log P: 0.22799705

供应商提供(Chembridge)

• Polar Surface Area: 94.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.53