N-(2,3-dihydro-1H-inden-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 817613
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N4O/c24-19(21-18-7-2-5-14-4-1-6-17(14)18)9-8-15-12-16-13-20-10-3-11-23(16)22-15/h2,5,7,12,20H,1,3-4,6,8-11,13H2,(H,21,24)
• InChIKey: XKARFMKLGYGMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.17
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.88

JChem

• Molar Refractivity: 107.6266 cm^3
• Polarizability: 36.17023 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.2592325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72972494
• LogD (pH = 7.4): 0.8917011
• Log P: 2.166111