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

• ChemBase ID: 626275
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(nccc1CCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1ccnn1C
• InChI: InChI=1S/C16H19N3O2/c1-19-14(7-9-18-19)6-8-17-16(20)13-10-12-4-2-3-5-15(12)21-11-13/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,17,20)
• InChIKey: HXUCOYSZEJZGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2275926
• LogD (pH = 7.4): 1.2277097
• Log P: 1.2277112
• Molar Refractivity: 91.4955 cm^3
• Polarizability: 30.696306 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: 1.05
• LOG S: -2.18
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4