1-ethyl-N,5-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 499067
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)c(n(nc1)CC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnn(c1C)CC)C)c1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-5-7-10-17(15-9-8-11-19-12-15)21(4)18(23)16-13-20-22(6-2)14(16)3/h8-9,11-13,17H,5-7,10H2,1-4H3
• InChIKey: NHUNQMDMXAYMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N,5-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N,5-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrazole-4-carboxamide
• Synonyms: 1-ethyl-N,5-dimethyl-N-(1-pyridin-3-ylpentyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -1.92

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5218618
• LogD (pH = 7.4): 2.5895493
• Log P: 2.590503
• Molar Refractivity: 104.332 cm^3
• Polarizability: 35.079613 Å^3
• Polar Surface Area: 51.02 Å^2