3-(azepane-1-carbonyl)-1-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 332314
• Molecular Formular: C23H29F3N4O
• Molecular Mass: 434.4977696
• Monoisotopic Mass: 434.22934623
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(cc1)C(F)(F)F)C)N1CCCCCC1
• InChI: InChI=1S/C23H29F3N4O/c1-29-20-11-10-18(27-15-16-6-8-17(9-7-16)23(24,25)26)14-19(20)21(28-29)22(31)30-12-4-2-3-5-13-30/h6-9,18,27H,2-5,10-15H2,1H3
• InChIKey: HWMIJZMPFMQOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-methyl-N-[4-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99709773
• LogD (pH = 7.4): 2.2317374
• Log P: 4.137533
• Molar Refractivity: 126.4058 cm^3
• Polarizability: 42.520184 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -6.33
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4