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

• ChemBase ID: 820563
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(cc(o1)C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1oc(c(c1)C)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H25N3O2/c1-13-7-5-9-19(16(13)4)25-20-10-6-8-18(17(20)12-23-25)24-22(26)21-14(2)11-15(3)27-21/h5,7,9,11-12,18H,6,8,10H2,1-4H3,(H,24,26)
• InChIKey: HOCVJGBYFJYMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4107323
• LogD (pH = 7.4): 4.4108114
• Log P: 4.4108124
• Molar Refractivity: 107.8849 cm^3
• Polarizability: 40.31249 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -6.99
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3