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

• ChemBase ID: 327820
• Molecular Formular: C23H27F3N4O2S
• Molecular Mass: 480.5462896
• Monoisotopic Mass: 480.18068178
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)OC(F)(F)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H27F3N4O2S/c1-2-9-30-20-8-5-17(27-15-16-3-6-18(7-4-16)32-23(24,25)26)14-19(20)21(28-30)22(31)29-10-12-33-13-11-29/h2-4,6-7,17,27H,1,5,8-15H2
• InChIKey: JQRRTTYNQZALKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3510792
• LogD (pH = 7.4): 2.5969439
• Log P: 4.48827
• Molar Refractivity: 131.2822 cm^3
• Polarizability: 46.15548 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -6.43
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7