1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 729644
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2n(ncc2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccnn1c1ccccc1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(23-12-4-10-20-23)8-13-22(14-9-19)15-17-7-11-21-24(17)16-5-2-1-3-6-16/h1-7,10-12H,8-9,13-15H2,(H,25,26)
• InChIKey: UZSCOSKCTIVGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1128998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86591536
• LogD (pH = 7.4): -0.9180701
• Log P: -0.8665014
• Molar Refractivity: 109.3887 cm^3
• Polarizability: 38.002525 Å^3
• Polar Surface Area: 76.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -5.37
• Polar Surface Area: 76.18 Å^2