2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

• ChemBase ID: 638096
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H22ClN3O/c1-14-10-11-16(12-15(14)2)26-21-9-5-8-20(18(21)13-24-26)25-22(27)17-6-3-4-7-19(17)23/h3-4,6-7,10-13,20H,5,8-9H2,1-2H3,(H,25,27)
• InChIKey: PZMSXPXQLRHCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
• Synonyms: 2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.241547
• LogD (pH = 7.4): 5.2416267
• Log P: 5.2416277
• Molar Refractivity: 110.1079 cm^3
• Polarizability: 41.791557 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -7.12
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3