N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase ID: 686722
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1c(n[nH]c1)SCC(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CSc1n[nH]cn1)C1CC1
• InChI: InChI=1S/C15H18N4O2S/c1-21-13-5-3-2-4-11(13)8-19(12-6-7-12)14(20)9-22-15-16-10-17-18-15/h2-5,10,12H,6-9H2,1H3,(H,16,17,18)
• InChIKey: YBOWJHLGNKZRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC Traditional name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• Synonyms: N-cyclopropyl-N-(2-methoxybenzyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.061858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7372153
• LogD (pH = 7.4): 1.7281716
• Log P: 1.7373387
• Molar Refractivity: 87.7592 cm^3
• Polarizability: 32.993385 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.09
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7