3-[4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 862733
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H21N5O2/c1-11-13(7-15-18(11)3)10-17(2)8-12-6-16-19(9-12)5-4-14(20)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,21)
• InChIKey: HEYOFYYYNLMSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7829192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2622712
• LogD (pH = 7.4): -2.5558448
• Log P: -2.271339
• Molar Refractivity: 102.9538 cm^3
• Polarizability: 30.173544 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -4.71
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7