N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase ID: 538836
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2CC=CCC2)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C18H23N5O/c1-3-16-19-18(21-22(16)2)20-17(24)15-9-7-8-14(12-15)13-23-10-5-4-6-11-23/h4-5,7-9,12H,3,6,10-11,13H2,1-2H3,(H,20,21,24)
• InChIKey: UBWOEOVXHZBPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7367084
• LogD (pH = 7.4): 2.434742
• Log P: 2.8946064
• Molar Refractivity: 110.3299 cm^3
• Polarizability: 35.83237 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: 2.64
• LOG S: -3.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5