3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 525472
• Molecular Formular: C24H32F3N5O
• Molecular Mass: 463.5389896
• Monoisotopic Mass: 463.25589533
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1)C(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H32F3N5O/c1-3-9-32-21-8-7-19(28-16-17-5-4-6-18(14-17)24(25,26)27)15-20(21)22(29-32)23(33)31-12-10-30(2)11-13-31/h4-6,14,19,28H,3,7-13,15-16H2,1-2H3
• InChIKey: DTIUMGIIENEHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-N-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75087565
• LogD (pH = 7.4): 1.6279315
• Log P: 3.5690482
• Molar Refractivity: 134.9855 cm^3
• Polarizability: 45.87658 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -5.33
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4