2-(dimethylamino)-2-(4-methylphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase ID: 848082
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n12c(nnc1CCCC2)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C18H25N5O/c1-13-7-9-14(10-8-13)17(22(2)3)18(24)19-12-16-21-20-15-6-4-5-11-23(15)16/h7-10,17H,4-6,11-12H2,1-3H3,(H,19,24)
• InChIKey: NZFDTRLCFCOQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-methylphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-methylphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• Synonyms: 2-(dimethylamino)-2-(4-methylphenyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.066853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6038536
• LogD (pH = 7.4): 0.98083866
• Log P: 1.2717674
• Molar Refractivity: 96.135 cm^3
• Polarizability: 36.036568 Å^3
• Polar Surface Area: 63.05 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: 1.86
• LOG S: -3.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5