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

• ChemBase ID: 595779
• Molecular Formular: C16H21ClN6O2
• Molecular Mass: 364.82994
• Monoisotopic Mass: 364.14145162
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(C(=O)NCCC)ccc1Cl)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)NC(c1n[nH]c(n1)C)C)Cl
• InChI: InChI=1S/C16H21ClN6O2/c1-4-7-18-15(24)11-5-6-12(17)13(8-11)21-16(25)19-9(2)14-20-10(3)22-23-14/h5-6,8-9H,4,7H2,1-3H3,(H,18,24)(H2,19,21,25)(H,20,22,23)
• InChIKey: SESBIQWHBMTZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026408
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2815259
• LogD (pH = 7.4): 2.2720788
• Log P: 2.28194
• Molar Refractivity: 98.4663 cm^3
• Polarizability: 35.800243 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.63
• LOG S: -3.25
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 6