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

• ChemBase ID: 477085
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-3-14-11(2)16(20-19-14)17(21)18-9-12-8-13-6-4-5-7-15(13)22-10-12/h4-7,12H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RNEYSSZIILOTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.819411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4054163
• LogD (pH = 7.4): 2.4055169
• Log P: 2.4055345
• Molar Refractivity: 86.3296 cm^3
• Polarizability: 32.25367 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.29
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4