3-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

• ChemBase ID: 697915
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(c2c(c(OC)ccc2)OC)ncc1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1Cc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H22N4O2/c1-14-8-9-18-16(12-14)17(23-24(18)2)13-25-11-10-22-21(25)15-6-5-7-19(26-3)20(15)27-4/h5-12H,13H2,1-4H3
• InChIKey: CFPUXEXKUMRDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-indazole
• IUPAC Traditional name: 3-{[2-(2,3-dimethoxyphenyl)imidazol-1-yl]methyl}-1,5-dimethylindazole
• Synonyms: 3-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1610258
• LogD (pH = 7.4): 3.5447955
• Log P: 3.553984
• Molar Refractivity: 126.3002 cm^3
• Polarizability: 41.65782 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5