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

• ChemBase ID: 427817
• Molecular Formular: C23H27F3N4O2
• Molecular Mass: 448.4812896
• Monoisotopic Mass: 448.20861078
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27F3N4O2/c1-2-11-30-19-10-9-17(14-18(19)21(28-30)22(31)29-12-5-6-13-29)27-15-16-7-3-4-8-20(16)32-23(24,25)26/h2-4,7-8,17,27H,1,5-6,9-15H2
• InChIKey: KBUNBTCZRSEIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5568557
• LogD (pH = 7.4): 3.1081634
• Log P: 4.5329084
• Molar Refractivity: 123.4631 cm^3
• Polarizability: 43.090355 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: 3.11
• LOG S: -6.33
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7