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

• ChemBase ID: 693044
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1(c2c(cn1)C(NC(=O)C1=CCCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N3O/c1-14-7-5-11-19(15(14)2)24-20-12-6-10-18(17(20)13-22-24)23-21(25)16-8-3-4-9-16/h5,7-8,11,13,18H,3-4,6,9-10,12H2,1-2H3,(H,23,25)
• InChIKey: AJOQOUPZJUMDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3026485
• LogD (pH = 7.4): 4.302729
• Log P: 4.30273
• Molar Refractivity: 102.1097 cm^3
• Polarizability: 38.789463 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: 3.87
• LOG S: -6.43
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3