N-ethyl-4-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase ID: 686095
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1c(cc(C(=O)NCC)cc1)C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C17H24N6O2/c1-5-18-16(24)13-7-8-14(11(3)9-13)22-17(25)21-12(4)15-19-10-20-23(15)6-2/h7-10,12H,5-6H2,1-4H3,(H,18,24)(H2,21,22,25)
• InChIKey: OPEPSNPVXFLUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC Traditional name: N-ethyl-4-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• Synonyms: N-ethyl-4-[({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5101453
• LogD (pH = 7.4): 1.5101832
• Log P: 1.5101846
• Molar Refractivity: 109.5189 cm^3
• Polarizability: 35.62194 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -2.88
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6