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

• ChemBase ID: 317255
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: n1(c2c(cn1)C(NC(=O)C#Cc1ccccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H23N3O/c1-17-13-18(2)15-20(14-17)27-23-10-6-9-22(21(23)16-25-27)26-24(28)12-11-19-7-4-3-5-8-19/h3-5,7-8,13-16,22H,6,9-10H2,1-2H3,(H,26,28)
• InChIKey: WSRPRIQXRKWDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenylprop-2-ynamide
• IUPAC Traditional name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenylprop-2-ynamide
• Synonyms: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenyl-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1588774
• LogD (pH = 7.4): 5.158957
• Log P: 5.1589584
• Molar Refractivity: 110.4372 cm^3
• Polarizability: 42.735188 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -7.84
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4