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

• ChemBase ID: 349723
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H24N6O/c1-23-10-6-12-25-17(15-23)13-18(22-25)20(27)24(2)14-16-7-3-4-8-19(16)26-11-5-9-21-26/h3-5,7-9,11,13H,6,10,12,14-15H2,1-2H3
• InChIKey: YCZJWIVILZCVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.116069935
• LogD (pH = 7.4): 1.4936358
• Log P: 1.6450729
• Molar Refractivity: 117.7521 cm^3
• Polarizability: 40.250954 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.96
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4