1-[(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 460835
• Molecular Formular: C19H21FN6O2
• Molecular Mass: 384.4074432
• Monoisotopic Mass: 384.17100216
• SMILES: c1(nnn(c1)CC1CN(Cc2cn(nc2)c2c(F)cccc2)CCC1)C(=O)O
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H21FN6O2/c20-16-5-1-2-6-18(16)26-12-15(8-21-26)10-24-7-3-4-14(9-24)11-25-13-17(19(27)28)22-23-25/h1-2,5-6,8,12-14H,3-4,7,9-11H2,(H,27,28)
• InChIKey: SKBXJYCZABVUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8979597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18551742
• LogD (pH = 7.4): -0.2249809
• Log P: -0.18608652
• Molar Refractivity: 113.5636 cm^3
• Polarizability: 38.59116 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -3.46
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6