5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 437111
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCCNc1ncccc1C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H24N6O2/c1-13-5-3-6-19-17(13)20-7-8-21-18(26)16-11-15-12-23(14(2)25)9-4-10-24(15)22-16/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,19,20)(H,21,26)
• InChIKey: NBUKVRLYBUOTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.250144
• LogD (pH = 7.4): -0.16776551
• Log P: 0.0027050758
• Molar Refractivity: 111.6329 cm^3
• Polarizability: 36.82643 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.78
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5