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

• ChemBase ID: 399230
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-19(26)18-15(9-20-23-18)12-24-8-4-7-14(11-24)17-16(10-21-22-17)13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,20,23)(H,21,22)(H,25,26)
• InChIKey: GHPNUAAVSWSLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8377655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.36295858
• LogD (pH = 7.4): -0.3740225
• Log P: -0.36274582
• Molar Refractivity: 100.6372 cm^3
• Polarizability: 38.586693 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.88
• LOG S: -3.37
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5