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

• ChemBase ID: 456168
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCC1CCCC1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCC1CCCC1
• InChI: InChI=1S/C13H22N4O/c1-9(13-15-10(2)16-17-13)14-12(18)8-7-11-5-3-4-6-11/h9,11H,3-8H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: APHVKYROJSQUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.016931
• LogD (pH = 7.4): 2.007499
• Log P: 2.017345
• Molar Refractivity: 71.0593 cm^3
• Polarizability: 26.92038 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.14
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5