2-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 832822
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(n2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N7O/c28-20(19-22-16-6-1-2-7-17(16)23-19)26-11-8-14(9-12-26)27-13-18(24-25-27)15-5-3-4-10-21-15/h1-7,10,13-14H,8-9,11-12H2,(H,22,23)
• InChIKey: HONJRONDHDUNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9927802
• LogD (pH = 7.4): 1.9778972
• Log P: 1.9931616
• Molar Refractivity: 114.3342 cm^3
• Polarizability: 41.564003 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: 0.79
• LOG S: -2.59
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3