2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase ID: 819305
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1ncccc1C)C1CC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-15-7-6-12-23-20(15)21(18-10-11-18)24-19(28)14-27-22(29)26(16(2)25-27)13-17-8-4-3-5-9-17/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: NYJFEXOIGJDJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]acetamide
• Synonyms: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.968196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5545046
• LogD (pH = 7.4): 2.6002915
• Log P: 2.6009111
• Molar Refractivity: 109.0371 cm^3
• Polarizability: 42.026443 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.23
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7