4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 856812
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2c(nc[nH]2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1[nH]cnc1C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-14(20-11-19-12)15(24)22-9-6-18(7-10-22,16(25)26)23-8-5-13(21-23)17(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3,(H,19,20)(H,25,26)
• InChIKey: SSXAEZYHPVJGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.742323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4903843
• LogD (pH = 7.4): -2.0377805
• Log P: -0.008261473
• Molar Refractivity: 107.1963 cm^3
• Polarizability: 36.337463 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -2.93
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4