5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 361626
• Molecular Formular: C16H18F3N5O
• Molecular Mass: 353.3422296
• Monoisotopic Mass: 353.14634488
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-10-7-13(23-22-10)15(25)21-12-3-2-6-24(9-12)14-5-4-11(8-20-14)16(17,18)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KWWOQSOAUDNKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -6.48
• Polar Surface Area: 73.91 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.007027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.379072
• LogD (pH = 7.4): 2.5630758
• Log P: 2.5671206
• Molar Refractivity: 88.3573 cm^3
• Polarizability: 31.268265 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4