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

• ChemBase ID: 607578
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N4O/c24-19(10-15-7-6-14-4-1-2-5-18(14)15)21-12-16-11-17-13-20-8-3-9-23(17)22-16/h1-2,4-5,11,15,20H,3,6-10,12-13H2,(H,21,24)
• InChIKey: GFUZEFVICKJHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4759685
• LogD (pH = 7.4): 0.15252556
• Log P: 1.4096006
• Molar Refractivity: 105.4888 cm^3
• Polarizability: 36.25727 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.35
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4