N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 743703
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c(Oc3cnc(cc3)C)nccc1)c2
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H16N6O2/c1-12-4-6-15(11-21-12)27-19-14(3-2-8-20-19)10-22-18(26)13-5-7-16-17(9-13)24-25-23-16/h2-9,11H,10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: QBSRBZNNEWLDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.21537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.75304
• LogD (pH = 7.4): 1.8285497
• Log P: 1.8908417
• Molar Refractivity: 99.4778 cm^3
• Polarizability: 38.335938 Å^3
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.08
• LOG S: -3.6
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 5