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

• ChemBase ID: 455459
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(Cl)ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1cccc(c1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H23ClN4O2/c1-14(25)23-8-3-9-24-18(13-23)11-17(22-24)12-21-19(26)7-6-15-4-2-5-16(20)10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3,(H,21,26)
• InChIKey: XIIGGDRXQDDGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2868446
• LogD (pH = 7.4): 1.2868726
• Log P: 1.286873
• Molar Refractivity: 112.0719 cm^3
• Polarizability: 38.717278 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.69
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5