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

• ChemBase ID: 658322
• Molecular Formular: C19H32N4O2S
• Molecular Mass: 380.54798
• Monoisotopic Mass: 380.22459728
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCC(N2CCSCC2)CC1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCC(CC1)N1CCSCC1)C(=O)O)C
• InChI: InChI=1S/C19H32N4O2S/c1-15(2)3-8-23-14-16(13-20-23)18(19(24)25)22-6-4-17(5-7-22)21-9-11-26-12-10-21/h13-15,17-18H,3-12H2,1-2H3,(H,24,25)
• InChIKey: OJOIZSOGCOYNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7056865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9736966
• LogD (pH = 7.4): -0.79009354
• Log P: -0.7376027
• Molar Refractivity: 118.5674 cm^3
• Polarizability: 41.68766 Å^3
• Polar Surface Area: 61.6 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: 2.43
• LOG S: -6.12
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7