N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 778686
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(c2cc(C(=O)N(Cc3ccncc3)CCOC)ccc2)cnnc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)n1cnnc1)Cc1ccncc1
• InChI: InChI=1S/C18H19N5O2/c1-25-10-9-22(12-15-5-7-19-8-6-15)18(24)16-3-2-4-17(11-16)23-13-20-21-14-23/h2-8,11,13-14H,9-10,12H2,1H3
• InChIKey: LKOKLKFCTFVZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42404008
• LogD (pH = 7.4): 0.532155
• Log P: 0.5337763
• Molar Refractivity: 106.5936 cm^3
• Polarizability: 36.117233 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.15
• LOG S: -1.54
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7