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

• ChemBase ID: 733223
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-5-14-9-15(20-19-14)17(21)18-10-12-8-13-6-3-4-7-16(13)22-11-12/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: YFQQVXCYXWAWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3365335
• LogD (pH = 7.4): 2.33499
• Log P: 2.3366816
• Molar Refractivity: 85.8894 cm^3
• Polarizability: 32.329754 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.35
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5