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

• ChemBase ID: 453407
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c1(sc(nn1)CCOCC)NC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H22N6O2S/c1-3-26-12-9-16-21-22-17(27-16)20-18(25)23(2)13-14-7-4-5-8-15(14)24-11-6-10-19-24/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,20,22,25)
• InChIKey: GCVMKRZTRGJKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.284668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1370502
• LogD (pH = 7.4): 2.136576
• Log P: 2.1371143
• Molar Refractivity: 107.512 cm^3
• Polarizability: 39.788467 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.39
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8