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

• ChemBase ID: 759904
• Molecular Formular: C16H16ClN5O3
• Molecular Mass: 361.78294
• Monoisotopic Mass: 361.09416708
• SMILES: n1(nc(c(c1C)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)Cc1[nH]c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C16H16ClN5O3/c1-8-16(9(2)22(21-8)7-15(24)25)20-14(23)6-13-18-11-4-3-10(17)5-12(11)19-13/h3-5H,6-7H2,1-2H3,(H,18,19)(H,20,23)(H,24,25)
• InChIKey: DBSUPFIYMGBRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4939792
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40919524
• LogD (pH = 7.4): -1.7777221
• Log P: 0.12895423
• Molar Refractivity: 103.5646 cm^3
• Polarizability: 35.579628 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: 0.28
• LOG S: -3.38
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5