1-ethyl-N-(pyridin-4-ylmethyl)-5-({[4-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 855023
• Molecular Formular: C24H26F3N5O
• Molecular Mass: 457.4913496
• Monoisotopic Mass: 457.20894514
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H26F3N5O/c1-2-32-21-8-7-19(29-14-16-3-5-18(6-4-16)24(25,26)27)13-20(21)22(31-32)23(33)30-15-17-9-11-28-12-10-17/h3-6,9-12,19,29H,2,7-8,13-15H2,1H3,(H,30,33)
• InChIKey: YTFIUWDSTHIXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(pyridin-4-ylmethyl)-5-({[4-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-(pyridin-4-ylmethyl)-5-({[4-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-(4-pyridinylmethyl)-5-{[4-(trifluoromethyl)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2232275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23265974
• LogD (pH = 7.4): 1.5762341
• Log P: 3.4825308
• Molar Refractivity: 131.9704 cm^3
• Polarizability: 44.56964 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -6.68
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6