N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 490512
• Molecular Formular: C16H15F3N4O2
• Molecular Mass: 352.3111096
• Monoisotopic Mass: 352.1147104
• SMILES: c1(cc([nH]n1)C(=O)NCCCc1nc2c(o1)cc(cc2)C)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c1-9-4-5-10-12(7-9)25-14(21-10)3-2-6-20-15(24)11-8-13(23-22-11)16(17,18)19/h4-5,7-8H,2-3,6H2,1H3,(H,20,24)(H,22,23)
• InChIKey: IHUBYACONUGORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.369403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7182271
• LogD (pH = 7.4): 2.6756732
• Log P: 2.7188005
• Molar Refractivity: 84.3 cm^3
• Polarizability: 31.509724 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -3.89
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6