3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}urea

• ChemBase ID: 493127
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H20N6OS/c1-17(2,3)14-21-22-16(25-14)20-15(24)18-11-12-6-4-7-13(10-12)23-9-5-8-19-23/h4-10H,11H2,1-3H3,(H2,18,20,22,24)
• InChIKey: QULUEBBTYCRINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[3-(1H-pyrazol-1-yl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2932117
• LogD (pH = 7.4): 3.2927887
• Log P: 3.2932756
• Molar Refractivity: 100.4163 cm^3
• Polarizability: 37.23613 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: 3.34
• LOG S: -4.65
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5