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

• ChemBase ID: 346066
• Molecular Formular: C23H26F4N4O
• Molecular Mass: 450.4723528
• Monoisotopic Mass: 450.20427435
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(C(F)(F)F)cc(c1)F)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26F4N4O/c1-2-7-31-20-6-5-18(13-19(20)21(29-31)22(32)30-8-3-4-9-30)28-14-15-10-16(23(25,26)27)12-17(24)11-15/h2,10-12,18,28H,1,3-9,13-14H2
• InChIKey: UTZLRJJYGQGDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0636955
• LogD (pH = 7.4): 2.5011663
• Log P: 4.1223474
• Molar Refractivity: 126.5829 cm^3
• Polarizability: 42.11223 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -6.82
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6