N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 789815
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NCCSc1nccn1C)CCCn1cncn1
• InChI: InChI=1S/C12H18N6OS/c1-17-7-4-15-12(17)20-8-5-14-11(19)3-2-6-18-10-13-9-16-18/h4,7,9-10H,2-3,5-6,8H2,1H3,(H,14,19)
• InChIKey: MMXUWFRTRKAYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08320023
• LogD (pH = 7.4): 0.09179601
• Log P: 0.09468557
• Molar Refractivity: 90.7693 cm^3
• Polarizability: 29.794111 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.28
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8