2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 762629
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(C(=O)O)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1C(=O)O)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(14-26-10-4-9-21-26)22-23-19(24)15-7-11-25(12-8-15)13-16-5-2-3-6-17(16)20(27)28/h2-6,9-10,15H,7-8,11-14H2,1H3,(H,27,28)
• InChIKey: GCYSWPFRXZTNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.321836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3964155
• LogD (pH = 7.4): -1.4048982
• Log P: -1.3950307
• Molar Refractivity: 119.0045 cm^3
• Polarizability: 39.890236 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: 1.44
• LOG S: -3.2
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6