1-ethyl-3-(propan-2-yl)-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 856499
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-5-10-21(13-15-8-7-9-19-12-15)18(23)17-11-16(14(3)4)20-22(17)6-2/h7-9,11-12,14H,5-6,10,13H2,1-4H3
• InChIKey: SQPHNLDPOGPFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(propan-2-yl)-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-propyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.664599
• LogD (pH = 7.4): 2.7359204
• Log P: 2.7369306
• Molar Refractivity: 103.9805 cm^3
• Polarizability: 35.079197 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -2.51
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7