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

• ChemBase ID: 414039
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c(CN2CCC(c3c(cn[nH]3)Cc3ccccc3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(27)19-17(12-22-24-19)13-25-8-6-15(7-9-25)18-16(11-21-23-18)10-14-4-2-1-3-5-14/h1-5,11-12,15H,6-10,13H2,(H,21,23)(H,22,24)(H,26,27)
• InChIKey: UNZXUYQYUYGLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8761437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.040798556
• LogD (pH = 7.4): -0.0033851406
• Log P: 0.04006929
• Molar Refractivity: 105.337 cm^3
• Polarizability: 39.005337 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: 1.5
• LOG S: -3.15
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 6