4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 555919
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n1(C2CN(Cc3c(n[nH]c3)C(=O)O)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H17N5O2/c1-8-3-9(2)18(16-8)11-6-17(7-11)5-10-4-14-15-12(10)13(19)20/h3-4,11H,5-7H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: AOBYDFNJKKMXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0722067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9479786
• LogD (pH = 7.4): -2.6123881
• Log P: -1.9181273
• Molar Refractivity: 85.6071 cm^3
• Polarizability: 27.539867 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.54
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4