3-[4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 517271
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: c1(n(ccn1)C)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C13H19N5O2/c1-16(10-12-14-4-6-17(12)2)8-11-7-15-18(9-11)5-3-13(19)20/h4,6-7,9H,3,5,8,10H2,1-2H3,(H,19,20)
• InChIKey: ANHMQVBWLGCNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.783428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6867266
• LogD (pH = 7.4): -2.6049407
• Log P: -1.7442954
• Molar Refractivity: 86.0792 cm^3
• Polarizability: 28.423744 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: -0.3
• LOG S: -4.35
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7