1-methyl-3-(2-methylpropyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 557167
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1noc(n1)C1CCCO1)C)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)7-11-8-12(21(3)19-11)15(22)17-9-14-18-16(24-20-14)13-5-4-6-23-13/h8,10,13H,4-7,9H2,1-3H3,(H,17,22)
• InChIKey: CTIHCNAVKWVCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3274733
• LogD (pH = 7.4): 1.327559
• Log P: 1.3275602
• Molar Refractivity: 100.1018 cm^3
• Polarizability: 32.993416 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -2.81
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6