N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 710959
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCc1cccnc1
• InChI: InChI=1S/C13H17N5O/c1-9(13-16-10(2)17-18-13)15-12(19)6-5-11-4-3-7-14-8-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: JVNODSYKPIKLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7494507
• LogD (pH = 7.4): 0.8313317
• Log P: 0.84251124
• Molar Refractivity: 72.448 cm^3
• Polarizability: 27.140041 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.63
• LOG S: -0.56
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5