N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 824716
• Molecular Formular: C17H22F3N7O
• Molecular Mass: 397.3980896
• Monoisotopic Mass: 397.18379302
• SMILES: c1(nnn(c1)C1CCN(c2nc(C(F)(F)F)ccn2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1nccc(n1)C(F)(F)F)CC
• InChI: InChI=1S/C17H22F3N7O/c1-3-25(4-2)15(28)13-11-27(24-23-13)12-6-9-26(10-7-12)16-21-8-5-14(22-16)17(18,19)20/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3
• InChIKey: BZROXQWTPGJYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3540857
• LogD (pH = 7.4): 2.3545833
• Log P: 2.3545895
• Molar Refractivity: 109.477 cm^3
• Polarizability: 35.097324 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -3.13
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5