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

• ChemBase ID: 399938
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(n[nH]c2)C(=O)O)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C12H16N6O2/c1-7-14-11(17-15-7)9-3-2-4-18(9)6-8-5-13-16-10(8)12(19)20/h5,9H,2-4,6H2,1H3,(H,13,16)(H,19,20)(H,14,15,17)
• InChIKey: HDVVIOVYSMGUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7855568
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9975747
• LogD (pH = 7.4): -2.6800685
• Log P: -1.9628643
• Molar Refractivity: 73.8841 cm^3
• Polarizability: 26.85273 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: -1.27
• LOG S: -1.44
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 4