5-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 785851
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(c2n(C3Cc4c([nH]nc4)CC3)ccn2)sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)c1nccn1C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H19N5OS/c1-26-17-5-3-2-4-15(17)20-22-12-18(27-20)19-21-8-9-25(19)14-6-7-16-13(10-14)11-23-24-16/h2-5,8-9,11-12,14H,6-7,10H2,1H3,(H,23,24)
• InChIKey: YMIQRXONJZLHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: 5-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.339403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0789566
• LogD (pH = 7.4): 3.2486782
• Log P: 3.2514563
• Molar Refractivity: 126.2357 cm^3
• Polarizability: 40.80299 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.65
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4