N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 457536
• Molecular Formular: C17H22F3N5O
• Molecular Mass: 369.3846896
• Monoisotopic Mass: 369.17764501
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1n[nH]c2c1CCCC2)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H22F3N5O/c1-10(9-25-14(17(18,19)20)7-11(2)24-25)8-21-16(26)15-12-5-3-4-6-13(12)22-23-15/h7,10H,3-6,8-9H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: SZERICWWFQXAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.061231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6516714
• LogD (pH = 7.4): 2.6520228
• Log P: 2.6520283
• Molar Refractivity: 103.5791 cm^3
• Polarizability: 33.19928 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.92
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6