4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 599491
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(27)19-17(11-22-24-19)13-25-8-4-7-15(12-25)18-16(10-21-23-18)9-14-5-2-1-3-6-14/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H,21,23)(H,22,24)(H,26,27)
• InChIKey: DEQOKWPMNUMKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8524122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08179036
• LogD (pH = 7.4): 0.061936058
• Log P: 0.08176931
• Molar Refractivity: 105.2382 cm^3
• Polarizability: 39.00498 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.91
• LOG S: -3.5
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 6