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

• ChemBase ID: 385670
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: C1(C(=O)NCCc2c[nH]nc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1c[nH]nc1
• InChI: InChI=1S/C15H17N3O2/c19-15(16-6-5-11-8-17-18-9-11)13-7-12-3-1-2-4-14(12)20-10-13/h1-4,8-9,13H,5-7,10H2,(H,16,19)(H,17,18)
• InChIKey: BNZIPQSCMYKDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4125946
• LogD (pH = 7.4): 1.4127337
• Log P: 1.4127355
• Molar Refractivity: 76.2916 cm^3
• Polarizability: 28.936712 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.2
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4