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

• ChemBase ID: 792794
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: n1(c2c(cn1)C(NC(=O)C=C(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=CC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C20H25N3O/c1-13(2)11-20(24)22-17-8-6-10-19-16(17)12-21-23(19)18-9-5-7-14(3)15(18)4/h5,7,9,11-12,17H,6,8,10H2,1-4H3,(H,22,24)
• InChIKey: KRDHDEBARKJIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1696167
• LogD (pH = 7.4): 4.169697
• Log P: 4.1696978
• Molar Refractivity: 99.2358 cm^3
• Polarizability: 37.679882 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -6.19
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3