5-(4-ethylpiperazin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 666115
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CC)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C23H33N5O/c1-3-26-13-15-27(16-14-26)19-9-10-21-20(17-19)22(23(29)24-2)25-28(21)12-11-18-7-5-4-6-8-18/h4-8,19H,3,9-17H2,1-2H3,(H,24,29)
• InChIKey: KDOKIAJNCNKQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylpiperazin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(4-ethylpiperazin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(4-ethyl-1-piperazinyl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15315056
• LogD (pH = 7.4): 1.6151072
• Log P: 2.6167102
• Molar Refractivity: 129.6408 cm^3
• Polarizability: 44.79447 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.96
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5