N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 445102
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1ccncc1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-16(19-9-12-22-13-10-19)24(3)20(27)15-26-21(28)25(17(2)23-26)14-11-18-7-5-4-6-8-18/h4-10,12-13,16H,11,14-15H2,1-3H3
• InChIKey: VCGDTBNJCLIUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9408008
• Log P: 1.9423965
• Molar Refractivity: 106.9013 cm^3
• Polarizability: 40.988953 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.5339775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.834176

供应商提供(Chembridge)

• Log P: 0.08
• LOG S: -2.04
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0