2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 778549
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H18ClN5O/c1-9(5-12-6-10(2)21-22-12)18-16(23)8-15-19-13-4-3-11(17)7-14(13)20-15/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: PZAFLAYRJHPEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524099
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7420893
• LogD (pH = 7.4): 1.8502672
• Log P: 1.8521385
• Molar Refractivity: 89.3302 cm^3
• Polarizability: 35.090942 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.91
• LOG S: -3.25
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5