N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 853831
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C1(C(=O)NCc2cn(nc2)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-19-10-12(9-18-19)8-17-16(20)14-7-13-5-3-4-6-15(13)21-11-14/h3-6,9-10,14H,2,7-8,11H2,1H3,(H,17,20)
• InChIKey: SAMXWHNGHNBCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1341095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6044828
• LogD (pH = 7.4): 1.6045573
• Log P: 1.6045582
• Molar Refractivity: 91.5012 cm^3
• Polarizability: 30.693993 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.31
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4