1-ethyl-N-methyl-3-(propan-2-yl)-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 691118
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(C(c1ccncc1)C)C)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-6-21-16(11-15(19-21)12(2)3)17(22)20(5)13(4)14-7-9-18-10-8-14/h7-13H,6H2,1-5H3
• InChIKey: YIAZZBLFSQYWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-3-(propan-2-yl)-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-methyl-N-[1-(pyridin-4-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-methyl-N-(1-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1658893
• LogD (pH = 7.4): 2.2725787
• Log P: 2.2741754
• Molar Refractivity: 99.1267 cm^3
• Polarizability: 33.237255 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -0.68
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5