5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 624215
• Molecular Formular: C26H35F3N4O2
• Molecular Mass: 492.5769096
• Monoisotopic Mass: 492.27121104
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C(=O)N(C)C)C
• InChI: InChI=1S/C26H35F3N4O2/c1-17(2)16-33-22-9-8-20(15-21(22)23(30-33)24(34)31(3)4)32-12-10-25(35,11-13-32)18-6-5-7-19(14-18)26(27,28)29/h5-7,14,17,20,35H,8-13,15-16H2,1-4H3
• InChIKey: DFDMUHDEDSQYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9854066
• LogD (pH = 7.4): 2.756613
• Log P: 3.7117777
• Molar Refractivity: 142.3156 cm^3
• Polarizability: 48.66842 Å^3
• Polar Surface Area: 61.6 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: 2.59
• LOG S: -6.95
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4