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

• ChemBase ID: 421382
• Molecular Formular: C21H25F3N4O2S
• Molecular Mass: 454.5090096
• Monoisotopic Mass: 454.16503172
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccc(c1)OC(F)(F)F)C)N1CCSCC1
• InChI: InChI=1S/C21H25F3N4O2S/c1-27-18-6-5-15(25-13-14-3-2-4-16(11-14)30-21(22,23)24)12-17(18)19(26-27)20(29)28-7-9-31-10-8-28/h2-4,11,15,25H,5-10,12-13H2,1H3
• InChIKey: IBHQXGBJHZYORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6326192
• LogD (pH = 7.4): 1.9192764
• Log P: 3.75702
• Molar Refractivity: 122.1195 cm^3
• Polarizability: 42.685326 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -6.07
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5