N-(4-chloro-1-propyl-1H-indazol-3-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 364702
• Molecular Formular: C14H15ClN6O
• Molecular Mass: 318.7615
• Monoisotopic Mass: 318.09958681
• SMILES: c1(nn(c2c1c(Cl)ccc2)CCC)NC(=O)Cn1ncnc1
• Canonical SMILES: CCCn1nc(c2c1cccc2Cl)NC(=O)Cn1cncn1
• InChI: InChI=1S/C14H15ClN6O/c1-2-6-21-11-5-3-4-10(15)13(11)14(19-21)18-12(22)7-20-9-16-8-17-20/h3-5,8-9H,2,6-7H2,1H3,(H,18,19,22)
• InChIKey: VIKGSOBQIUHBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-1-propyl-1H-indazol-3-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(4-chloro-1-propylindazol-3-yl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(4-chloro-1-propyl-1H-indazol-3-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.059913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.151235
• LogD (pH = 7.4): 2.151349
• Log P: 2.151442
• Molar Refractivity: 108.1194 cm^3
• Polarizability: 32.393047 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.62
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5