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

• ChemBase ID: 528578
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCc2c(nccc2)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H18N6O/c1-23(2)16-14(4-3-9-18-16)10-19-17(24)13-7-5-12(6-8-13)15-20-11-21-22-15/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: BMIOOTFLUPQARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.445049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5286927
• LogD (pH = 7.4): 2.2645338
• Log P: 2.2971582
• Molar Refractivity: 105.5035 cm^3
• Polarizability: 34.716087 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.31
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5