N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 762529
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N3O2/c1-10-14(11(2)19-18-10)8-17-16(20)13-7-12-5-3-4-6-15(12)21-9-13/h3-6,13H,7-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: QSPJDFWQXFUEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4521782
• LogD (pH = 7.4): 1.45497
• Log P: 1.4550058
• Molar Refractivity: 81.2778 cm^3
• Polarizability: 30.616728 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -2.77
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3