N-[3-(propan-2-yloxy)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 748977
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCCOC(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C13H23N3O2/c1-4-6-11-9-12(16-15-11)13(17)14-7-5-8-18-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: HGWUONHPRBCVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(3-isopropoxypropyl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3344411
• LogD (pH = 7.4): 1.3328984
• Log P: 1.3345891
• Molar Refractivity: 72.4937 cm^3
• Polarizability: 27.176165 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -1.95
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8