3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}urea

• ChemBase ID: 722959
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C15H16N6OS2/c22-14(18-15-21-20-13(24-15)9-3-1-4-9)16-7-10-8-17-19-12(10)11-5-2-6-23-11/h2,5-6,8-9H,1,3-4,7H2,(H,17,19)(H2,16,18,21,22)
• InChIKey: ZWUFNPBVGWWHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}urea
• IUPAC Traditional name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}urea
• Synonyms: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N'-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4933605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2807565
• LogD (pH = 7.4): 2.2774498
• Log P: 2.280844
• Molar Refractivity: 95.9434 cm^3
• Polarizability: 35.884266 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5