N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 704935
• Molecular Formular: C14H16F3N5O
• Molecular Mass: 327.3049496
• Monoisotopic Mass: 327.13069482
• SMILES: n1(C(C(=O)NCc2nc(C(F)(F)F)cc(n2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-3-10(22-6-4-5-19-22)13(23)18-8-12-20-9(2)7-11(21-12)14(15,16)17/h4-7,10H,3,8H2,1-2H3,(H,18,23)
• InChIKey: XJADWBWSFOEBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.033283
• LogD (pH = 7.4): 2.0332403
• Log P: 2.0333962
• Molar Refractivity: 87.7636 cm^3
• Polarizability: 28.365307 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.89
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6