2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-hexanamidoacetic acid

• ChemBase ID: 848921
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: c1(C(C(=O)O)NC(=O)CCCCC)c([nH]nc1C)C
• Canonical SMILES: CCCCCC(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: RRBHTZLFFRVTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-hexanamidoacetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(hexanamido)acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)(hexanoylamino)acetic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42804503
• LogD (pH = 7.4): -1.9853873
• Log P: 0.7891521
• Molar Refractivity: 71.6636 cm^3
• Polarizability: 27.163658 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.9197376

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -2.33
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7