1-(2,5-dimethoxyphenyl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 686214
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCSc1cnn[nH]1)OC
• InChI: InChI=1S/C13H17N5O3S/c1-20-9-3-4-11(21-2)10(7-9)16-13(19)14-5-6-22-12-8-15-18-17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)(H,15,17,18)
• InChIKey: RPZMRZYGFUKFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• Synonyms: N-(2,5-dimethoxyphenyl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563847
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9649519
• LogD (pH = 7.4): 0.7490215
• Log P: 0.9685959
• Molar Refractivity: 85.7696 cm^3
• Polarizability: 31.881174 Å^3
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.77
• LOG S: -3.07
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 7