N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 620988
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(C2CC2)c2nc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-13-3-2-4-17(22-13)18(14-5-6-14)23-19(25)15-7-9-16(10-8-15)24-11-20-21-12-24/h2-4,7-12,14,18H,5-6H2,1H3,(H,23,25)
• InChIKey: PRQFNSXIBFVJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4926027
• LogD (pH = 7.4): 1.5614966
• Log P: 1.5624514
• Molar Refractivity: 106.41 cm^3
• Polarizability: 36.4588 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -1.82
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5