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

• ChemBase ID: 560870
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCCN(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nnc(n1C)SCCN(C)C
• InChI: InChI=1S/C17H25N5O3S/c1-21(2)8-9-26-17-20-19-15(22(17)3)11-18-16(23)12-6-7-13(24-4)14(10-12)25-5/h6-7,10H,8-9,11H2,1-5H3,(H,18,23)
• InChIKey: HGVIIXIIUVGZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534043
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0718315
• LogD (pH = 7.4): -0.310363
• Log P: 0.74603987
• Molar Refractivity: 105.4213 cm^3
• Polarizability: 39.326035 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.19
• LOG S: -3.29
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6