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

• ChemBase ID: 558894
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCCNC)cccc1
• Canonical SMILES: CNCCCNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C13H17N5O/c1-14-7-4-8-15-13(19)11-6-3-2-5-10(11)12-16-9-17-18-12/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: BAOVZGSBUFQLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 28.256683 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.81445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7056112
• LogD (pH = 7.4): -2.0419712
• Log P: -0.82260925
• Molar Refractivity: 85.8955 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: -0.32
• LOG S: -2.13