1-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 480581
• Molecular Formular: C15H18ClN5O3
• Molecular Mass: 351.78812
• Monoisotopic Mass: 351.10981714
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cn2nc(c(c2)Cl)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C15H18ClN5O3/c1-11-12(16)9-20(18-11)10-13(22)19-7-3-15(4-8-19,14(23)24)21-6-2-5-17-21/h2,5-6,9H,3-4,7-8,10H2,1H3,(H,23,24)
• InChIKey: LFQHLNANVBBHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.94

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9975786
• LogD (pH = 7.4): -3.230209
• Log P: -0.07061975
• Molar Refractivity: 108.6067 cm^3
• Polarizability: 33.088608 Å^3
• Polar Surface Area: 93.25 Å^2