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

• ChemBase ID: 469107
• Molecular Formular: C23H24F3N5O
• Molecular Mass: 443.4647696
• Monoisotopic Mass: 443.19329507
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(cc1)C(F)(F)F)C)NCc1ccncc1
• InChI: InChI=1S/C23H24F3N5O/c1-31-20-7-6-18(28-13-15-2-4-17(5-3-15)23(24,25)26)12-19(20)21(30-31)22(32)29-14-16-8-10-27-11-9-16/h2-5,8-11,18,28H,6-7,12-14H2,1H3,(H,29,32)
• InChIKey: HANJLKLCEPTZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1244936
• LogD (pH = 7.4): 1.2178664
• Log P: 3.125723
• Molar Refractivity: 127.2218 cm^3
• Polarizability: 42.743076 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -6.38
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6