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

• ChemBase ID: 827364
• Molecular Formular: C14H22N6OS
• Molecular Mass: 322.42908
• Monoisotopic Mass: 322.15758035
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cn(nc1)C(C)C
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C14H22N6OS/c1-9(2)20-8-10(7-16-20)6-15-12(21)17-13-19-18-11(22-13)14(3,4)5/h7-9H,6H2,1-5H3,(H2,15,17,19,21)
• InChIKey: QLBFIHZLSRJABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4086227
• LogD (pH = 7.4): 2.408213
• Log P: 2.4087002
• Molar Refractivity: 100.1254 cm^3
• Polarizability: 32.464195 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: 2.24
• LOG S: -3.46
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5