1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 844536
• Molecular Formular: C14H16N6OS2
• Molecular Mass: 348.44644
• Monoisotopic Mass: 348.08270116
• SMILES: s1c(nnc1NC(=O)NCCn1nc(cc1C)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C14H16N6OS2/c1-9-8-10(2)20(19-9)6-5-15-13(21)16-14-18-17-12(23-14)11-4-3-7-22-11/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16,18,21)
• InChIKey: ANQFXKIHDNCUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.28525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9198272
• LogD (pH = 7.4): 1.9222388
• Log P: 1.9228135
• Molar Refractivity: 114.024 cm^3
• Polarizability: 34.07816 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -4.3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5