N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 356011
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C17H23N5O/c1-2-9-22-13-19-20-16(22)12-18-17(23)14-7-3-4-8-15(14)21-10-5-6-11-21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,23)
• InChIKey: ALELJZUXPLWPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.124986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3825091
• LogD (pH = 7.4): 1.3831201
• Log P: 1.3831278
• Molar Refractivity: 93.2826 cm^3
• Polarizability: 33.755688 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: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.77
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6