N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 660650
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H21N3O2/c1-12(2)20-11-15(10-19-20)17(21)18-9-13-5-6-16-14(8-13)4-3-7-22-16/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,18,21)
• InChIKey: LBANBYGBXMLYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.300052
• LogD (pH = 7.4): 2.3000636
• Log P: 2.3000643
• Molar Refractivity: 97.0903 cm^3
• Polarizability: 32.24894 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: 2.83
• LOG S: -3.8
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4