methyl 4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 662140
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(no1)c1cnccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H16N6O3/c1-21(8-11-7-17-19-13(11)15(22)23-2)9-12-18-14(20-24-12)10-4-3-5-16-6-10/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: OTRMTWDHUYKEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970509
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.815598
• LogD (pH = 7.4): 1.0832719
• Log P: 1.0891389
• Molar Refractivity: 97.7513 cm^3
• Polarizability: 32.76115 Å^3
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.15
• LOG S: -1.57
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 7