methyl 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 519880
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(nn2c(c1)CN(C(=O)CC1c3c(CC1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)18-12-16-13-22(9-4-10-23(16)21-18)19(24)11-15-8-7-14-5-2-3-6-17(14)15/h2-3,5-6,12,15H,4,7-11,13H2,1H3
• InChIKey: RHXBZOJTMICSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(2,3-dihydro-1H-inden-1-ylacetyl)-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): 2.182783
• LogD (pH = 7.4): 2.1827834
• Log P: 2.1827834
• Molar Refractivity: 109.313 cm^3
• Polarizability: 37.419666 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: 1.63
• LOG S: -3.17
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4