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

• ChemBase ID: 749663
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1noc(n1)Cc1cccs1)C
• InChI: InChI=1S/C16H19N5O2S/c1-3-5-11-8-13(21(2)19-11)16(22)17-10-14-18-15(23-20-14)9-12-6-4-7-24-12/h4,6-8H,3,5,9-10H2,1-2H3,(H,17,22)
• InChIKey: AVBXAFMXLNSOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-propyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 1-methyl-3-propyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.416537
• LogD (pH = 7.4): 2.4166276
• Log P: 2.4166288
• Molar Refractivity: 103.4253 cm^3
• Polarizability: 33.827335 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.81
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7