1-[2-(2-cyclopentylacetamido)ethyl]-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 424999
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)CCNC(=O)CC1CCCC1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC1CCCC1)NCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-2-5-9-16(14)21-19(26)17-13-24(23-22-17)11-10-20-18(25)12-15-7-3-4-8-15/h2,5-6,9,13,15H,3-4,7-8,10-12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: HKXFIGJXSXTBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-cyclopentylacetamido)ethyl]-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-cyclopentylacetamido)ethyl]-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(cyclopentylacetyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.823414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.890784
• LogD (pH = 7.4): 2.8907688
• Log P: 2.8907845
• Molar Refractivity: 112.091 cm^3
• Polarizability: 37.71292 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -4.93
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7