N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 863460
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(c(nc1)C)C)cccc2
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c1-12-10-14(11-19-13(12)2)17(23)18-8-5-9-22-16-7-4-3-6-15(16)20-21-22/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,18,23)
• InChIKey: XQNGEIVBCDJWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyridine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7107853
• LogD (pH = 7.4): 1.787003
• Log P: 1.7880744
• Molar Refractivity: 99.6794 cm^3
• Polarizability: 34.35221 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.51
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5