4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 692324
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O3/c1-17(2,3)14-4-9-23(21-14)18(16(25)26)5-10-22(11-6-18)15(24)13-12-19-7-8-20-13/h4,7-9,12H,5-6,10-11H2,1-3H3,(H,25,26)
• InChIKey: HNTRXBWBQSUFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrazin-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0504359
• LogD (pH = 7.4): -2.321163
• Log P: 0.81279284
• Molar Refractivity: 105.0867 cm^3
• Polarizability: 35.965008 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.41
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4