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

• ChemBase ID: 817423
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-9-13(2)20(19-12)8-7-18-17(21)15-10-14-5-3-4-6-16(14)22-11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: CGLODJABGNPIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6529502
• LogD (pH = 7.4): 1.6558919
• Log P: 1.6559296
• Molar Refractivity: 95.9702 cm^3
• Polarizability: 32.45909 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: 2.11
• LOG S: -3.19
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4