1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 733201
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: n1c(onc1CNC(=O)Nc1n(ncc1)Cc1sccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H18N6O3S/c23-16(17-9-13-19-15(25-21-13)12-4-1-7-24-12)20-14-5-6-18-22(14)10-11-3-2-8-26-11/h2-3,5-6,8,12H,1,4,7,9-10H2,(H2,17,20,23)
• InChIKey: QAXFTZQZBWXSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• Synonyms: N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7678679
• LogD (pH = 7.4): 1.7679262
• Log P: 1.7679275
• Molar Refractivity: 107.0734 cm^3
• Polarizability: 35.35831 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.26
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 6