N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 522636
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)C(CC)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)n1cnnc1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H21ClN4O/c1-3-15(2)25(12-16-5-4-6-18(21)11-16)20(26)17-7-9-19(10-8-17)24-13-22-23-14-24/h4-11,13-15H,3,12H2,1-2H3
• InChIKey: ACBDZERJMMDEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-(sec-butyl)-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(sec-butyl)-N-(3-chlorobenzyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6982384
• LogD (pH = 7.4): 3.6983726
• Log P: 3.6983743
• Molar Refractivity: 116.2032 cm^3
• Polarizability: 40.023857 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.82
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6