N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 461045
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1Cc2c(OCC1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)23-24(12)8-7-22-17(25)14-6-9-26-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,22,25)
• InChIKey: YPHLTUCKLHDJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0769157
• LogD (pH = 7.4): 3.0769193
• Log P: 3.0769193
• Molar Refractivity: 101.7354 cm^3
• Polarizability: 33.671097 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.45
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5