3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 862635
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN(Cc2ccncc2)CC)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C19H22N6O/c1-3-25(12-15-7-9-20-10-8-15)13-16-5-4-6-17(11-16)18(26)22-19-21-14-24(2)23-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: UIPJRPHYVHOVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.017780561
• LogD (pH = 7.4): 1.7202581
• Log P: 2.2902625
• Molar Refractivity: 115.362 cm^3
• Polarizability: 38.208332 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.906262
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.74
• LOG S: -1.94
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1