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

• ChemBase ID: 546096
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-16-21-22-17(26-16)10-19-18(25)20-15-9-13(3)23-24(15)11-14-7-5-6-12(2)8-14/h5-9H,4,10-11H2,1-3H3,(H2,19,20,25)
• InChIKey: GJBYYULCDMYTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3832972
• LogD (pH = 7.4): 2.383782
• Log P: 2.3837886
• Molar Refractivity: 115.2348 cm^3
• Polarizability: 38.174507 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: 2.75
• LOG S: -4.25
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6