2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 399802
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCSCC1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCSCC1)C(=O)O)C
• InChI: InChI=1S/C14H23N3O2S/c1-11(2)3-4-17-10-12(9-15-17)13(14(18)19)16-5-7-20-8-6-16/h9-11,13H,3-8H2,1-2H3,(H,18,19)
• InChIKey: UULIIVUEDXEFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: [1-(3-methylbutyl)pyrazol-4-yl](thiomorpholin-4-yl)acetic acid
• Synonyms: [1-(3-methylbutyl)-1H-pyrazol-4-yl](thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0677052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19809186
• LogD (pH = 7.4): -1.0481703
• Log P: -0.16686586
• Molar Refractivity: 93.1163 cm^3
• Polarizability: 31.690779 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -5.33
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6