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

• ChemBase ID: 614191
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: n1c(n[nH]c1NC(=O)N(CCc1c(ncs1)C)C)c1occc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C14H16N6O2S/c1-9-11(23-8-15-9)5-6-20(2)14(21)17-13-16-12(18-19-13)10-4-3-7-22-10/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,18,19,21)
• InChIKey: WKHAFYSYYQTDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• IUPAC Traditional name: 3-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• Synonyms: N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.850674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.177116
• LogD (pH = 7.4): 1.579846
• Log P: 2.195895
• Molar Refractivity: 98.5899 cm^3
• Polarizability: 32.33532 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.22
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5