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

• ChemBase ID: 513572
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(ncc(c1)CNC(=O)C1Cc2c(OC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)20-10-13(9-19-20)8-18-17(21)15-7-14-5-3-4-6-16(14)22-11-15/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: WTOXIPUCFDVZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(1-isopropylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0210626
• LogD (pH = 7.4): 2.0211325
• Log P: 2.0211332
• Molar Refractivity: 95.92 cm^3
• Polarizability: 32.533512 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: 1.55
• LOG S: -2.71
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4