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

• ChemBase ID: 537405
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C1(C(=O)NCCCn2ncc(c2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCn1ncc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-10-19-20(11-13)8-4-7-18-17(21)15-9-14-5-2-3-6-16(14)22-12-15/h2-3,5-6,10-11,15H,4,7-9,12H2,1H3,(H,18,21)
• InChIKey: UHVCKRQUNWOQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8982551
• LogD (pH = 7.4): 1.8983777
• Log P: 1.8983792
• Molar Refractivity: 96.1356 cm^3
• Polarizability: 32.540134 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -2.98
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5