N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide

• ChemBase ID: 331519
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCC=C)(C)C
• Canonical SMILES: C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2/c1-5-6-7-20(25)23-18-12-21(2,3)13-19-17(18)14-22-24(19)15-8-10-16(26-4)11-9-15/h5,8-11,14,18H,1,6-7,12-13H2,2-4H3,(H,23,25)
• InChIKey: BWSAJMIPUSODEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide
• IUPAC Traditional name: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]pent-4-enamide
• Synonyms: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.47157
• LogD (pH = 7.4): 3.471645
• Log P: 3.471646
• Molar Refractivity: 103.9101 cm^3
• Polarizability: 40.33717 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -5.4
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5