3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 513708
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c[n+]([O-])ccc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H18N4O2/c1-12-5-2-7-14-16(12)20-17(19-14)15-8-4-10-22(15)18(23)13-6-3-9-21(24)11-13/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,19,20)
• InChIKey: GQAGAAPPIDVGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 4-methyl-2-{1-[(1-oxido-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80784404
• LogD (pH = 7.4): 1.0051982
• Log P: 1.0084817
• Molar Refractivity: 91.2628 cm^3
• Polarizability: 35.029694 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -4.98
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 2