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

• ChemBase ID: 673540
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H24N6O2/c1-12-8-19-23(10-12)13(2)17(25)18-9-15-7-16-11-21(14(3)24)5-4-6-22(16)20-15/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,18,25)
• InChIKey: QFSPSFILENKQFV-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)-2-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-methylpyrazol-1-yl)propanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Log P: -0.41145965
• Molar Refractivity: 115.8816 cm^3
• Polarizability: 35.443306 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.191017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4115843
• LogD (pH = 7.4): -0.41146183

供应商提供(Chembridge)

• Log P: -0.83
• LOG S: -2.31
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1