N-[2-(azepane-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase ID: 821421
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(c1c(NC(=O)CCc2nc(n[nH]2)C)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N1CCCCCC1)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-20-17(23-22-14)10-11-18(25)21-16-9-5-4-8-15(16)19(26)24-12-6-2-3-7-13-24/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: ZVLFFHQQBDWJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepane-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC Traditional name: N-[2-(azepane-1-carbonyl)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[2-(azepan-1-ylcarbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7571666
• LogD (pH = 7.4): 2.7519336
• Log P: 2.7573636
• Molar Refractivity: 102.77 cm^3
• Polarizability: 37.502983 Å^3
• Polar Surface Area: 90.98 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: 1.56
• LOG S: -3.12
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5