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

• ChemBase ID: 561708
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C(C)C)nnc1SCCN(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-13(2)17(24)19-12-16-20-21-18(26-10-9-22(3)4)23(16)14-7-6-8-15(11-14)25-5/h6-8,11,13H,9-10,12H2,1-5H3,(H,19,24)
• InChIKey: ZDPZWVZEKWLQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84502935
• LogD (pH = 7.4): 0.9194352
• Log P: 1.9510173
• Molar Refractivity: 117.5859 cm^3
• Polarizability: 41.430428 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -3.26
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6