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

• ChemBase ID: 717064
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H18N6O2S/c1-22-14(8-12(20-22)10-4-5-10)19-16(23)17-9-15-18-13(21-24-15)7-11-3-2-6-25-11/h2-3,6,8,10H,4-5,7,9H2,1H3,(H2,17,19,23)
• InChIKey: WZTHFTJEDCYJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4435961
• LogD (pH = 7.4): 2.443909
• Log P: 2.4439135
• Molar Refractivity: 105.4337 cm^3
• Polarizability: 34.465164 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.46
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6