N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 555375
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-23-12(7-14(22-23)17(18,19)20)16(24)21-8-10-6-11-4-3-5-13(25-2)15(11)26-9-10/h3-5,7,10H,6,8-9H2,1-2H3,(H,21,24)
• InChIKey: GXDOUSAXGYYQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2899103
• LogD (pH = 7.4): 2.2899106
• Log P: 2.2899106
• Molar Refractivity: 99.3509 cm^3
• Polarizability: 32.415924 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.8
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5