N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 569080
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O3/c1-3-24-9-8-22-17(10-14(2)21-22)19(23)20-12-15-11-16-6-4-5-7-18(16)25-13-15/h4-7,10,15H,3,8-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: ANJLJHNBDBYJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.42275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6249752
• LogD (pH = 7.4): 1.6250843
• Log P: 1.6250857
• Molar Refractivity: 107.6696 cm^3
• Polarizability: 36.63368 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.38