N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide

• ChemBase ID: 861016
• Molecular Formular: C23H25ClN4O3S
• Molecular Mass: 472.9876
• Monoisotopic Mass: 472.13358936
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1c(c(OC)ccc1)OC)Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NC(c1nnc(n1C)SCC(=C)Cl)Cc1ccccc1
• InChI: InChI=1S/C23H25ClN4O3S/c1-15(24)14-32-23-27-26-21(28(23)2)18(13-16-9-6-5-7-10-16)25-22(29)17-11-8-12-19(30-3)20(17)31-4/h5-12,18H,1,13-14H2,2-4H3,(H,25,29)
• InChIKey: IGRYMUNRCUOTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide
• Synonyms: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9204743
• LogD (pH = 7.4): 3.9204984
• Log P: 3.9204988
• Molar Refractivity: 130.394 cm^3
• Polarizability: 48.970272 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -6.58
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8