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

• ChemBase ID: 727452
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c26-11-8-22-21(27)7-6-18-14-20-15-24(9-3-10-25(20)23-18)19-12-16-4-1-2-5-17(16)13-19/h1-2,4-5,14,19,26H,3,6-13,15H2,(H,22,27)
• InChIKey: OUVHGUDKRBZZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3070363
• LogD (pH = 7.4): 0.41810238
• Log P: 0.9465928
• Molar Refractivity: 117.1214 cm^3
• Polarizability: 40.485 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.49
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6