1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase ID: 854054
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(S(=O)(=O)C)ccc1C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H19N5O3S/c1-8-5-6-11(23(4,21)22)7-12(8)17-14(20)15-9(2)13-16-10(3)18-19-13/h5-7,9H,1-4H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: SROSRTZNMDVPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• Synonyms: N-[2-methyl-5-(methylsulfonyl)phenyl]-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0268545
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2175207
• LogD (pH = 7.4): 1.2080843
• Log P: 1.2179353
• Molar Refractivity: 89.4586 cm^3
• Polarizability: 33.29214 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.6
• LOG S: -2.46
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 4