N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 547921
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H29N3O2/c1-5-20-15(10-14(19-20)13(3)4)16(21)18-11-17(8-7-9-17)12-22-6-2/h10,13H,5-9,11-12H2,1-4H3,(H,18,21)
• InChIKey: POYHOLFVNSBHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.407537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4493618
• LogD (pH = 7.4): 2.4494328
• Log P: 2.4494338
• Molar Refractivity: 99.5711 cm^3
• Polarizability: 33.723984 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.1
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8