1-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 489152
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)NC2c3c(OC(C2)(C)C)cc(cc3)OC)c(n(nc1)CC)C
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)c1cnn(c1C)CC)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-6-22-12(2)15(11-20-22)18(23)21-16-10-19(3,4)25-17-9-13(24-5)7-8-14(16)17/h7-9,11,16H,6,10H2,1-5H3,(H,21,23)
• InChIKey: MBRLGHBFBNXEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-5-methylpyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.701693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.086231
• LogD (pH = 7.4): 2.086275
• Log P: 2.0862756
• Molar Refractivity: 107.9974 cm^3
• Polarizability: 36.614853 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.23
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4