4-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 322428
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H18N6O2/c1-8-15-12(18-16-8)9-3-2-4-19(6-9)7-10-5-14-17-11(10)13(20)21/h5,9H,2-4,6-7H2,1H3,(H,14,17)(H,20,21)(H,15,16,18)
• InChIKey: YKKARUKOKHVPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8601863
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.010962
• LogD (pH = 7.4): -2.057472
• Log P: -2.011816
• Molar Refractivity: 78.7411 cm^3
• Polarizability: 28.605734 Å^3
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.78
• LOG S: -1.96
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 4