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

• ChemBase ID: 571628
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-25-20-8-7-18(27-13-11-26(16-28)12-14-27)15-19(20)21(24-25)22(29)23-10-9-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,23,29)
• InChIKey: WLGYPVDUHMMMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28349823
• LogD (pH = 7.4): 1.37072
• Log P: 1.438098
• Molar Refractivity: 124.6729 cm^3
• Polarizability: 42.71696 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.71
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5