1-methyl-5-(2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole

• ChemBase ID: 369306
• Molecular Formular: C15H15N7S
• Molecular Mass: 325.3915
• Monoisotopic Mass: 325.11096452
• SMILES: c1(c2n(CCc3ncnn3C)ccn2)sc(c2n[nH]cc2)cc1
• Canonical SMILES: Cn1ncnc1CCn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N7S/c1-21-14(17-10-19-21)5-8-22-9-7-16-15(22)13-3-2-12(23-13)11-4-6-18-20-11/h2-4,6-7,9-10H,5,8H2,1H3,(H,18,20)
• InChIKey: KXRDHPWEBOWZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-methyl-5-(2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}ethyl)-1,2,4-triazole
• Synonyms: 1-methyl-5-(2-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7365327
• LogD (pH = 7.4): 1.9856846
• Log P: 1.9903287
• Molar Refractivity: 110.8532 cm^3
• Polarizability: 34.655018 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.21
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5