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

• ChemBase ID: 517035
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: c1(c(CN2CCC(c3nnc[nH]3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C12H16N6O2/c19-12(20)10-9(5-14-16-10)6-18-3-1-8(2-4-18)11-13-7-15-17-11/h5,7-8H,1-4,6H2,(H,14,16)(H,19,20)(H,13,15,17)
• InChIKey: ZOKJDUCWDHSTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.011583
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1548507
• LogD (pH = 7.4): -3.2230175
• Log P: -3.1561182
• Molar Refractivity: 74.5802 cm^3
• Polarizability: 26.864489 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: -1.13
• LOG S: -1.56
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 4