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

• ChemBase ID: 819081
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(sc(nn1)CC)NC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C16H18N6OS/c1-2-14-20-21-16(24-14)19-15(23)18-13(11-22-10-6-9-17-22)12-7-4-3-5-8-12/h3-10,13H,2,11H2,1H3,(H2,18,19,21,23)
• InChIKey: MVQNAMGCXCWKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3976665
• LogD (pH = 7.4): 2.3973172
• Log P: 2.3978045
• Molar Refractivity: 105.6417 cm^3
• Polarizability: 34.74527 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.86
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6