1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 687590
• Molecular Formular: C24H32F3N5O2
• Molecular Mass: 479.5383896
• Monoisotopic Mass: 479.25080995
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H32F3N5O2/c1-3-32-20-10-9-18(28-16-17-7-4-5-8-21(17)34-24(25,26)27)15-19(20)22(29-32)23(33)31-12-6-11-30(2)13-14-31/h4-5,7-8,18,28H,3,6,9-16H2,1-2H3
• InChIKey: MDYBMCWFAMATMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[2-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4775217
• LogD (pH = 7.4): 1.7716414
• Log P: 3.6597486
• Molar Refractivity: 132.4235 cm^3
• Polarizability: 46.61892 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -4.88
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5