1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 313675
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H24N4O3/c1-4-21-13(2)12-15(14(21)3)16(23)20-10-6-18(7-11-20,17(24)25)22-9-5-8-19-22/h5,8-9,12H,4,6-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: ATCQLXKFEUCQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5811615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65338165
• LogD (pH = 7.4): -2.0798905
• Log P: 1.1362563
• Molar Refractivity: 106.1821 cm^3
• Polarizability: 35.28415 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.59
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4