1-ethyl-3-(2-methylpropyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 664332
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(Cc1ncccc1C)C)CC(C)C
• InChI: InChI=1S/C19H28N4O/c1-6-23-18(12-16(22-23)10-13(2)3)19(24)21-15(5)11-17-14(4)8-7-9-20-17/h7-9,12-13,15H,6,10-11H2,1-5H3,(H,21,24)
• InChIKey: VEDMDVFVNOFPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylpropyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-(2-methylpropyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isobutyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9416425
• LogD (pH = 7.4): 3.0690901
• Log P: 3.0710068
• Molar Refractivity: 108.0235 cm^3
• Polarizability: 36.846985 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.29
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7