2-[(3,4-dihydro-2H-1-benzopyran-3-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 739170
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(OC1)cccc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O3/c1-24(2)21(28)25-8-5-9-26-18(13-25)11-17(23-26)12-22-20(27)16-10-15-6-3-4-7-19(15)29-14-16/h3-4,6-7,11,16H,5,8-10,12-14H2,1-2H3,(H,22,27)
• InChIKey: WNLKTPQTPISAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41972744
• LogD (pH = 7.4): 0.41975537
• Log P: 0.41975585
• Molar Refractivity: 120.2883 cm^3
• Polarizability: 41.620247 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.63
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3