1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 315499
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn(cc1)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-23-10-8-16(22-23)17(24)21-11-14-5-4-9-19-18(14)25-15-7-6-13(2)20-12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)
• InChIKey: OZLUXSJABQYRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5963374
• LogD (pH = 7.4): 1.7312735
• Log P: 1.7333237
• Molar Refractivity: 104.7577 cm^3
• Polarizability: 35.32636 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.34
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6