2-methyl-N-{4-methyl-2-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}benzamide

• ChemBase ID: 781572
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(Nc1c(NC(=O)CCCn2ncnc2)cc(cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1C)CCCn1cncn1
• InChI: InChI=1S/C21H23N5O2/c1-15-9-10-18(25-21(28)17-7-4-3-6-16(17)2)19(12-15)24-20(27)8-5-11-26-14-22-13-23-26/h3-4,6-7,9-10,12-14H,5,8,11H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: CSFPWEKLEVVUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{4-methyl-2-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}benzamide
• IUPAC Traditional name: 2-methyl-N-{4-methyl-2-[4-(1,2,4-triazol-1-yl)butanamido]phenyl}benzamide
• Synonyms: 2-methyl-N-(4-methyl-2-{[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2710278
• LogD (pH = 7.4): 3.2712686
• Log P: 3.271273
• Molar Refractivity: 123.5677 cm^3
• Polarizability: 40.551247 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7