N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 627401
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)Cn2ncnc2)cccn1
• Canonical SMILES: O=C(Cn1cncn1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O/c1-23(11-15-6-3-2-4-7-15)18-16(8-5-9-20-18)10-21-17(25)12-24-14-19-13-22-24/h2-9,13-14H,10-12H2,1H3,(H,21,25)
• InChIKey: OUSYJSWAZPZKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85429054
• LogD (pH = 7.4): 1.5193931
• Log P: 1.5430782
• Molar Refractivity: 108.7494 cm^3
• Polarizability: 36.095047 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.0
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7