N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 603629
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c1(n(ncc1)CC)NC(=O)Cn1ncc(c1)c1cc2c(C(=O)CCO2)cc1
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C19H19N5O3/c1-2-24-18(5-7-20-24)22-19(26)12-23-11-14(10-21-23)13-3-4-15-16(25)6-8-27-17(15)9-13/h3-5,7,9-11H,2,6,8,12H2,1H3,(H,22,26)
• InChIKey: GVEDRBFLESIPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-ethylpyrazol-3-yl)-2-[4-(4-oxo-2,3-dihydro-1-benzopyran-7-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(4-oxo-3,4-dihydro-2H-chromen-7-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1727704
• LogD (pH = 7.4): 1.172891
• Log P: 1.1728935
• Molar Refractivity: 122.3711 cm^3
• Polarizability: 38.504303 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5