1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 771601
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(nnn(c1)CC1CN(c2nnc(cc2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H18N6O2/c1-10-4-5-13(17-15-10)19-6-2-3-11(7-19)8-20-9-12(14(21)22)16-18-20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22)
• InChIKey: NFAMKMJKGMJRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0068824
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4161088
• LogD (pH = 7.4): -2.4534416
• Log P: -0.50567806
• Molar Refractivity: 93.4828 cm^3
• Polarizability: 29.643559 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: -2.79
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4