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

• ChemBase ID: 530778
• Molecular Formular: C16H21ClN6O2
• Molecular Mass: 364.82994
• Monoisotopic Mass: 364.14145162
• SMILES: c1(C(=O)NC(C)C)c(ccc(NC(=O)NC(Cn2ncnc2)C)c1)Cl
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccc(c(c1)C(=O)NC(C)C)Cl
• InChI: InChI=1S/C16H21ClN6O2/c1-10(2)20-15(24)13-6-12(4-5-14(13)17)22-16(25)21-11(3)7-23-9-18-8-19-23/h4-6,8-11H,7H2,1-3H3,(H,20,24)(H2,21,22,25)
• InChIKey: VGBYJUSQPPNZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.512229
• LogD (pH = 7.4): 1.5124631
• Log P: 1.512467
• Molar Refractivity: 109.027 cm^3
• Polarizability: 35.875305 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: 1.09
• LOG S: -2.79
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6