5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 416677
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cc(cc1)C)C)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-4-5-16(14(2)10-13)19(26)22-7-3-8-23-15(12-22)11-17(21-23)18(25)20-6-9-24/h4-5,10-11,24H,3,6-9,12H2,1-2H3,(H,20,25)
• InChIKey: FBZXDYAKMIRVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0289137
• LogD (pH = 7.4): 1.0289147
• Log P: 1.0289148
• Molar Refractivity: 111.1975 cm^3
• Polarizability: 36.90585 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.5
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4