2-[4-(isoquinolin-5-yl)-1H-pyrazol-1-yl]-N-methylacetamide

• ChemBase ID: 507808
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(cn(nc1)CC(=O)NC)c1c2c(cncc2)ccc1
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cccc2c1ccnc2
• InChI: InChI=1S/C15H14N4O/c1-16-15(20)10-19-9-12(8-18-19)13-4-2-3-11-7-17-6-5-14(11)13/h2-9H,10H2,1H3,(H,16,20)
• InChIKey: ZAZFKMHDLDNTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(isoquinolin-5-yl)-1H-pyrazol-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-(isoquinolin-5-yl)pyrazol-1-yl]-N-methylacetamide
• Synonyms: 2-(4-isoquinolin-5-yl-1H-pyrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6300928
• LogD (pH = 7.4): 0.7136462
• Log P: 0.71485233
• Molar Refractivity: 87.1944 cm^3
• Polarizability: 31.476355 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -1.77
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3