5-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}-1H-indazol-3-amine

• ChemBase ID: 712714
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c12c(n[nH]c2ccc(c1)c1ccc(N2CCN(CC2)C(C)C)cc1)N
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c(N)n[nH]2)C
• InChI: InChI=1S/C20H25N5/c1-14(2)24-9-11-25(12-10-24)17-6-3-15(4-7-17)16-5-8-19-18(13-16)20(21)23-22-19/h3-8,13-14H,9-12H2,1-2H3,(H3,21,22,23)
• InChIKey: MMUQHHHHTDHFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}-1H-indazol-3-amine
• IUPAC Traditional name: 5-[4-(4-isopropylpiperazin-1-yl)phenyl]-1H-indazol-3-amine
• Synonyms: 5-[4-(4-isopropylpiperazin-1-yl)phenyl]-1H-indazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.345187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60293627
• LogD (pH = 7.4): 2.3631048
• Log P: 3.437611
• Molar Refractivity: 105.8693 cm^3
• Polarizability: 41.658443 Å^3
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.31
• LOG S: -3.46
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 3