4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 329353
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(C(=O)N2CCC(n3nc(cc3)C(C)(C)C)(C(=O)O)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-14(12-22(5)20-13)16(25)23-10-7-19(8-11-23,17(26)27)24-9-6-15(21-24)18(2,3)4/h6,9,12H,7-8,10-11H2,1-5H3,(H,26,27)
• InChIKey: OHXSVEIMPXVYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6377983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21724911
• LogD (pH = 7.4): -1.6471308
• Log P: 1.440852
• Molar Refractivity: 123.2674 cm^3
• Polarizability: 38.080338 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.86
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4