2-{1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 476623
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cnc(n3cnnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H19N7O/c28-20(14-7-8-18(21-10-14)27-12-22-23-13-27)26-9-3-4-15(11-26)19-24-16-5-1-2-6-17(16)25-19/h1-2,5-8,10,12-13,15H,3-4,9,11H2,(H,24,25)
• InChIKey: LYWLLPANZWPNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-3-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0866814
• LogD (pH = 7.4): 1.2824167
• Log P: 1.2856687
• Molar Refractivity: 116.2444 cm^3
• Polarizability: 40.187233 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.41
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3