2-(dimethylamino)-2-(3-methylphenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase ID: 756544
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(nnc1CCCNC(=O)C(c1cc(ccc1)C)N(C)C)cccc2
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCc1nnc2n1cccc2)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-15-8-6-9-16(14-15)19(24(2)3)20(26)21-12-7-11-18-23-22-17-10-4-5-13-25(17)18/h4-6,8-10,13-14,19H,7,11-12H2,1-3H3,(H,21,26)
• InChIKey: LQQQXUMRMOROEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• Synonyms: 2-(dimethylamino)-2-(3-methylphenyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17295654
• LogD (pH = 7.4): 1.4022917
• Log P: 1.6839025
• Molar Refractivity: 105.6793 cm^3
• Polarizability: 39.38628 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.07
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7