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

• ChemBase ID: 513329
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(c(CN2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H20FN5O2/c20-15-3-1-2-13(8-15)16-10-22-23-17(16)12-4-6-25(7-5-12)11-14-9-21-24-18(14)19(26)27/h1-3,8-10,12H,4-7,11H2,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: ZVYFTYQJFNQKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.850592
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26147577
• LogD (pH = 7.4): -0.2875774
• Log P: -0.26168475
• Molar Refractivity: 100.9524 cm^3
• Polarizability: 38.259518 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: 1.49
• LOG S: -3.17
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5