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

• ChemBase ID: 455627
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCC(CC1)c1ccncc1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCC(CC1)c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)5-12-24-14-18(13-22-24)19(20(25)26)23-10-6-17(7-11-23)16-3-8-21-9-4-16/h3-4,8-9,13-15,17,19H,5-7,10-12H2,1-2H3,(H,25,26)
• InChIKey: BYIFXDPVUYOKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5343846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26806286
• LogD (pH = 7.4): -0.040615894
• Log P: -0.040325917
• Molar Refractivity: 112.3849 cm^3
• Polarizability: 39.075157 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -4.35
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7