2-{4-[3-(1H-1,3-benzodiazol-2-yl)benzamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 862334
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: n1(nc(c(c1C)NC(=O)c1cc(c2nc3c([nH]2)cccc3)ccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1cccc(c1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H19N5O3/c1-12-19(13(2)26(25-12)11-18(27)28)24-21(29)15-7-5-6-14(10-15)20-22-16-8-3-4-9-17(16)23-20/h3-10H,11H2,1-2H3,(H,22,23)(H,24,29)(H,27,28)
• InChIKey: OMSAZIOSSHJGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)benzamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[3-(1H-1,3-benzodiazol-2-yl)benzamido]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: (4-{[3-(1H-benzimidazol-2-yl)benzoyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5567508
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7259344
• LogD (pH = 7.4): -0.67075884
• Log P: 1.1782686
• Molar Refractivity: 130.3328 cm^3
• Polarizability: 42.040195 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.57
• LOG S: -3.38
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5