4-({4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzoic acid

• ChemBase ID: 390066
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(C(=O)O)cc2)CC1)c1ncccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c26-21(27)18-6-4-16(5-7-18)14-24-11-8-17(9-12-24)19-13-23-25(15-19)20-3-1-2-10-22-20/h1-8,10,13,15H,9,11-12,14H2,(H,26,27)
• InChIKey: WTBJSGZJEKECOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({4-[1-(pyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)benzoic acid
• Synonyms: 4-{[4-(1-pyridin-2-yl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6751318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47231418
• LogD (pH = 7.4): 0.43289125
• Log P: 0.47467712
• Molar Refractivity: 105.8568 cm^3
• Polarizability: 39.430023 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5