1-(propan-2-yl)-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 865039
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)19-10-13(8-18-19)15(20)17-7-12(3)21-14-5-4-6-16-9-14/h4-6,8-12H,7H2,1-3H3,(H,17,20)
• InChIKey: FHPQBBYELKXARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(pyridin-3-yloxy)propyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(3-pyridinyloxy)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.382562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0239235
• LogD (pH = 7.4): 1.0908157
• Log P: 1.0917574
• Molar Refractivity: 90.918 cm^3
• Polarizability: 30.33305 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.42
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6