2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 777619
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H14N4O2/c23-18(24)14-5-6-15-16(10-14)21-17(20-15)13-4-1-3-12(9-13)11-22-8-2-7-19-22/h1-10H,11H2,(H,20,21)(H,23,24)
• InChIKey: AUWHKENKBJBACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[3-(pyrazol-1-ylmethyl)phenyl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0189376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3141452
• LogD (pH = 7.4): -0.10524053
• Log P: 1.6854981
• Molar Refractivity: 110.8423 cm^3
• Polarizability: 35.40519 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -4.61
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4