5-acetyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 677494
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)10-18(16-6-4-7-21-12-16)22-20(27)19-11-17-13-24(15(3)26)8-5-9-25(17)23-19/h4,6-7,11-12,14,18H,5,8-10,13H2,1-3H3,(H,22,27)
• InChIKey: PZBCABQETNNVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-(3-methyl-1-pyridin-3-ylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9466896
• LogD (pH = 7.4): 1.0145292
• Log P: 1.0154854
• Molar Refractivity: 114.7004 cm^3
• Polarizability: 39.416584 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -2.06
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5