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

• ChemBase ID: 757595
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c2c(cn1)C(NC(=O)C(=O)c1occc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C(=O)c1ccco1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-6-3-8-17(14(13)2)24-18-9-4-7-16(15(18)12-22-24)23-21(26)20(25)19-10-5-11-27-19/h3,5-6,8,10-12,16H,4,7,9H2,1-2H3,(H,23,26)
• InChIKey: WKKNFOKEBZLTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.557408
• LogD (pH = 7.4): 3.5574694
• Log P: 3.5574884
• Molar Refractivity: 102.6355 cm^3
• Polarizability: 38.895035 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -5.68
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 4