3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide

• ChemBase ID: 445779
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(n2c(nn1)cccc2)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1nnc2n1cccc2
• InChI: InChI=1S/C19H18N6O2/c1-24(13-16-8-9-20-27-16)12-14-5-4-6-15(11-14)18(26)21-19-23-22-17-7-2-3-10-25(17)19/h2-11H,12-13H2,1H3,(H,21,23,26)
• InChIKey: ZTOUKUADJQQXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• IUPAC Traditional name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• Synonyms: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-[1,2,4]triazolo[4,3-a]pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1165689
• LogD (pH = 7.4): 1.4074678
• Log P: 1.525649
• Molar Refractivity: 105.6342 cm^3
• Polarizability: 37.65425 Å^3
• Polar Surface Area: 88.56 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: 1.18
• LOG S: -2.85
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 6