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

• ChemBase ID: 659245
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H19N5O/c1-13-8-9-21-16(10-13)18(14-6-7-14)23-19(25)15-4-2-3-5-17(15)24-12-20-11-22-24/h2-5,8-12,14,18H,6-7H2,1H3,(H,23,25)
• InChIKey: MWEXFRLZSSKQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4651296
• LogD (pH = 7.4): 2.5400379
• Log P: 2.5410886
• Molar Refractivity: 96.2309 cm^3
• Polarizability: 36.45081 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