4-chloro-3-(1H-imidazol-2-yl)-1-methyl-1H-indazole

• ChemBase ID: 456023
• Molecular Formular: C11H9ClN4
• Molecular Mass: 232.66896
• Monoisotopic Mass: 232.05157399
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1ncc[nH]1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1ncc[nH]1
• InChI: InChI=1S/C11H9ClN4/c1-16-8-4-2-3-7(12)9(8)10(15-16)11-13-5-6-14-11/h2-6H,1H3,(H,13,14)
• InChIKey: QWUPZROXKSKJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(1H-imidazol-2-yl)-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-(1H-imidazol-2-yl)-1-methylindazole
• Synonyms: 4-chloro-3-(1H-imidazol-2-yl)-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.137888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1997035
• LogD (pH = 7.4): 2.3143759
• Log P: 2.316179
• Molar Refractivity: 83.7783 cm^3
• Polarizability: 25.375391 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -2.6
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1