2-chloro-N-ethyl-4-({[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 421353
• Molecular Formular: C17H23ClN6O2
• Molecular Mass: 378.85652
• Monoisotopic Mass: 378.15710169
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(c(C(=O)NCC)cc1)Cl)C(C)C
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)NC(c1ncnn1C)C(C)C
• InChI: InChI=1S/C17H23ClN6O2/c1-5-19-16(25)12-7-6-11(8-13(12)18)22-17(26)23-14(10(2)3)15-20-9-21-24(15)4/h6-10,14H,5H2,1-4H3,(H,19,25)(H2,22,23,26)
• InChIKey: FRCWDTDLQUCJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.648074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1314545
• LogD (pH = 7.4): 2.1314924
• Log P: 2.1314952
• Molar Refractivity: 113.5295 cm^3
• Polarizability: 37.62927 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: 1.89
• LOG S: -3.58
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6