N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 565848
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: n1nc2c(n1CCCNC(=O)c1nc(n3cnnc3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H16N8O/c26-17(14-6-3-8-16(21-14)24-11-19-20-12-24)18-9-4-10-25-15-7-2-1-5-13(15)22-23-25/h1-3,5-8,11-12H,4,9-10H2,(H,18,26)
• InChIKey: BVTKFDZCXDFLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9261974
• LogD (pH = 7.4): 0.92630213
• Log P: 0.92630345
• Molar Refractivity: 118.1528 cm^3
• Polarizability: 36.37454 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.37
• LOG S: -2.06
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6