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

• ChemBase ID: 701475
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1(c2c(cn1)C(NC(=O)CC=C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C19H23N3O/c1-4-7-19(23)21-16-9-6-11-18-15(16)12-20-22(18)17-10-5-8-13(2)14(17)3/h4-5,8,10,12,16H,1,6-7,9,11H2,2-3H3,(H,21,23)
• InChIKey: YRDOBALKAWMNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.568952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.624445
• LogD (pH = 7.4): 3.624524
• Log P: 3.6245253
• Molar Refractivity: 93.9046 cm^3
• Polarizability: 35.834766 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -5.16
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4