methyl 5-(2,5-dimethylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 794705
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccc(c1)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-5-6-13(2)15(9-12)17(22)20-7-4-8-21-14(11-20)10-16(19-21)18(23)24-3/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: PXIIGUDLVMYACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.448177
• LogD (pH = 7.4): 2.4481773
• Log P: 2.4481773
• Molar Refractivity: 102.9554 cm^3
• Polarizability: 34.180847 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.69
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3