2-(2-methoxyphenyl)-5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)-1,3-thiazole

• ChemBase ID: 439187
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: c1(c2n(Cc3n4c(nn3)CCC4)ccn2)sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C19H18N6OS/c1-26-14-6-3-2-5-13(14)19-21-11-15(27-19)18-20-8-10-24(18)12-17-23-22-16-7-4-9-25(16)17/h2-3,5-6,8,10-11H,4,7,9,12H2,1H3
• InChIKey: CIZXIQCPXVVQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(2-methoxyphenyl)-5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazol-2-yl)-1,3-thiazole
• Synonyms: 3-({2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.753767
• LogD (pH = 7.4): 1.9156705
• Log P: 1.9182816
• Molar Refractivity: 124.9117 cm^3
• Polarizability: 39.93521 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -3.4
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5