3,5-dichloro-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylbenzamide

• ChemBase ID: 626030
• Molecular Formular: C15H16Cl2N4O
• Molecular Mass: 339.21974
• Monoisotopic Mass: 338.07011651
• SMILES: c1(C(NC(=O)c2cc(c(c(c2)Cl)C)Cl)C2CC2)ncnn1C
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C15H16Cl2N4O/c1-8-11(16)5-10(6-12(8)17)15(22)20-13(9-3-4-9)14-18-7-19-21(14)2/h5-7,9,13H,3-4H2,1-2H3,(H,20,22)
• InChIKey: MFWAIMPEVLKFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.28
• Polar Surface Area: 59.81 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.341343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3005452
• LogD (pH = 7.4): 3.3005419
• Log P: 3.3005865
• Molar Refractivity: 98.3883 cm^3
• Polarizability: 32.670742 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4