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

• ChemBase ID: 426794
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S/c1-3-6-21-11(2)13(9-18-21)16(22)17-10-14-19-15(23-20-14)8-12-5-4-7-24-12/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,17,22)
• InChIKey: WRHZPXQUGWWLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.270538
• LogD (pH = 7.4): 2.2705815
• Log P: 2.2705824
• Molar Refractivity: 104.1507 cm^3
• Polarizability: 33.827713 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: 1.9
• LOG S: -3.34
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7