4-(5-methyl-1-propyl-1H-pyrazole-4-amido)oxane-4-carboxylic acid

• ChemBase ID: 499504
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(C(=O)NC2(C(=O)O)CCOCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-3-6-17-10(2)11(9-15-17)12(18)16-14(13(19)20)4-7-21-8-5-14/h9H,3-8H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: TVFBFKGZNYQNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1-propyl-1H-pyrazole-4-amido)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(5-methyl-1-propylpyrazole-4-amido)oxane-4-carboxylic acid
• Synonyms: 4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4159794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8596197
• LogD (pH = 7.4): -3.1795855
• Log P: 0.08076564
• Molar Refractivity: 87.9587 cm^3
• Polarizability: 28.822721 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -1.88
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5