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

• ChemBase ID: 584671
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-13(23)21-7-4-8-22-15(12-21)9-16(19-22)17(24)20(2)11-14-5-3-6-18-10-14/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
• InChIKey: KBERSKLEDBMHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50379854
• LogD (pH = 7.4): -0.43253332
• Log P: -0.43152365
• Molar Refractivity: 101.5047 cm^3
• Polarizability: 33.907997 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -2.05
• LOG S: 0.15
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3