4-(1H-imidazol-1-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 703662
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-14(2)20-23(15(13)3)8-4-16(24)21-9-5-18(6-10-21,17(25)26)22-11-7-19-12-22/h7,11-12H,4-6,8-10H2,1-3H3,(H,25,26)
• InChIKey: PEMSKYFISGYBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[3-(trimethylpyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7485964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.618599
• LogD (pH = 7.4): -1.3319908
• Log P: -0.6012067
• Molar Refractivity: 107.6403 cm^3
• Polarizability: 36.462013 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5