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

• ChemBase ID: 644961
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(NC(=O)c2cc(CN3CC=CCC3)ccc2)cnn1CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C18H23N5O/c1-2-9-23-19-13-17(21-23)20-18(24)16-8-6-7-15(12-16)14-22-10-4-3-5-11-22/h3-4,6-8,12-13H,2,5,9-11,14H2,1H3,(H,20,21,24)
• InChIKey: GRWFGAMHKSNAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71621084
• LogD (pH = 7.4): 2.4152522
• Log P: 2.8768272
• Molar Refractivity: 110.6569 cm^3
• Polarizability: 35.902794 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.86
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6