1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 351487
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N5O3/c1-11-14(12(2)20-19-11)10-15(23)21-7-4-17(5-8-21,16(24)25)22-9-6-18-13(22)3/h6,9H,4-5,7-8,10H2,1-3H3,(H,19,20)(H,24,25)
• InChIKey: INZVVIFZNKHCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6615143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6791393
• LogD (pH = 7.4): -2.0177298
• Log P: -1.6765467
• Molar Refractivity: 92.3474 cm^3
• Polarizability: 34.62971 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: 0.31
• LOG S: -3.29
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4