N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 553581
• Molecular Formular: C16H19F3N6O2
• Molecular Mass: 384.3562696
• Monoisotopic Mass: 384.15215854
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)CC2CCCO2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N6O2/c1-10-7-13(16(17,18)19)22-14(21-10)4-5-20-15(26)12-9-25(24-23-12)8-11-3-2-6-27-11/h7,9,11H,2-6,8H2,1H3,(H,20,26)
• InChIKey: KGZSSTDQIFDHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4523318
• LogD (pH = 7.4): 1.4523308
• Log P: 1.45235
• Molar Refractivity: 100.8564 cm^3
• Polarizability: 32.820255 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.21
• LOG S: -5.55
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6