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

• ChemBase ID: 773471
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1(c2c(C(=O)NCCCNC)cccc2)cnnc1
• Canonical SMILES: CNCCCNC(=O)c1ccccc1n1cnnc1
• InChI: InChI=1S/C13H17N5O/c1-14-7-4-8-15-13(19)11-5-2-3-6-12(11)18-9-16-17-10-18/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,15,19)
• InChIKey: OPKWHEQHTHBHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6836312
• LogD (pH = 7.4): -3.1707957
• Log P: -0.45416868
• Molar Refractivity: 85.7875 cm^3
• Polarizability: 28.261639 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.27
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6