5-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 759286
• Molecular Formular: C16H14ClN5O3
• Molecular Mass: 359.76706
• Monoisotopic Mass: 359.07851701
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C(c2nc3c([nH]2)cc(cc3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H14ClN5O3/c17-8-3-4-9-10(6-8)21-14(20-9)11-2-1-5-22(11)15(23)12-13(16(24)25)19-7-18-12/h3-4,6-7,11H,1-2,5H2,(H,18,19)(H,20,21)(H,24,25)
• InChIKey: KXAHMPQHYQJDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[2-(5-chloro-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3224816
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2909133
• LogD (pH = 7.4): -1.6308151
• Log P: 0.018788652
• Molar Refractivity: 89.5875 cm^3
• Polarizability: 34.818542 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.86
• LOG S: -2.56
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 3