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

• ChemBase ID: 531648
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-12-14-27(15-13-25)18-8-9-20-19(16-18)21(24-26(20)2)22(28)23-11-10-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3,(H,23,28)
• InChIKey: GTGYKOCDUNVSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3373219
• LogD (pH = 7.4): 1.436742
• Log P: 2.2599022
• Molar Refractivity: 124.8922 cm^3
• Polarizability: 43.02929 Å^3
• Polar Surface Area: 53.4 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: 1.33
• LOG S: -4.0
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5