2-(1-benzyl-1H-pyrazol-4-yl)-2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}acetic acid

• ChemBase ID: 723295
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cn(nc1)Cc1ccccc1)C(C(=O)O)N(CCn1cncc1)C
• Canonical SMILES: CN(C(c1cnn(c1)Cc1ccccc1)C(=O)O)CCn1cncc1
• InChI: InChI=1S/C18H21N5O2/c1-21(9-10-22-8-7-19-14-22)17(18(24)25)16-11-20-23(13-16)12-15-5-3-2-4-6-15/h2-8,11,13-14,17H,9-10,12H2,1H3,(H,24,25)
• InChIKey: IINITKCCCHYUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)-2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}acetic acid
• IUPAC Traditional name: (1-benzylpyrazol-4-yl)({[2-(imidazol-1-yl)ethyl](methyl)amino})acetic acid
• Synonyms: (1-benzyl-1H-pyrazol-4-yl)[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3606592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4729502
• LogD (pH = 7.4): -0.7465729
• Log P: -0.77657044
• Molar Refractivity: 105.8871 cm^3
• Polarizability: 36.065502 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -5.17
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 8