1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 425175
• Molecular Formular: C14H22N6O2S
• Molecular Mass: 338.42848
• Monoisotopic Mass: 338.15249497
• SMILES: c1(nnn(c1)C)NC(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)Nc1nnn(c1)C)C
• InChI: InChI=1S/C14H22N6O2S/c1-19(2)8-11-4-5-12(22-11)10-23-7-6-15-14(21)16-13-9-20(3)18-17-13/h4-5,9H,6-8,10H2,1-3H3,(H2,15,16,21)
• InChIKey: LMHITTJJZUCKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6113685
• LogD (pH = 7.4): 0.15880173
• Log P: 0.9213298
• Molar Refractivity: 104.8211 cm^3
• Polarizability: 34.348064 Å^3
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.03
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 8