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

• ChemBase ID: 758504
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(cc1)C(C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)14-5-7-15(8-6-14)18(23)21-9-4-10-22-16(12-21)11-17(20-22)19(24)25-3/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: HJSRVADNLIXKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(propan-2-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-isopropylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(4-isopropylbenzoyl)-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): 2.6663435
• LogD (pH = 7.4): 2.6663437
• Log P: 2.6663437
• Molar Refractivity: 107.0638 cm^3
• Polarizability: 36.090702 Å^3
• Polar Surface Area: 64.43 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: 2.9
• LOG S: -4.16
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4