1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 758343
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(nn1CCN(C)C)C)C(=O)O
• InChI: InChI=1S/C18H30N4O3/c1-5-7-18(17(24)25)8-6-9-21(13-18)16(23)15-12-14(2)19-22(15)11-10-20(3)4/h12H,5-11,13H2,1-4H3,(H,24,25)
• InChIKey: GJWREDRKVWJOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-3-propyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8223295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2878734
• LogD (pH = 7.4): -1.3239443
• Log P: -1.284029
• Molar Refractivity: 108.2522 cm^3
• Polarizability: 36.939888 Å^3
• Polar Surface Area: 78.67 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: 0.44
• LOG S: -2.13
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7