2-[3-(5-chlorothiophen-2-yl)-4-methyl-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 565485
• Molecular Formular: C15H17ClN6OS
• Molecular Mass: 364.85308
• Monoisotopic Mass: 364.08730787
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(c2sc(cc2)Cl)c(c1)C)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1cc(c(n1)c1ccc(s1)Cl)C
• InChI: InChI=1S/C15H17ClN6OS/c1-9(2)22-17-6-13(19-22)18-14(23)8-21-7-10(3)15(20-21)11-4-5-12(16)24-11/h4-7,9H,8H2,1-3H3,(H,18,19,23)
• InChIKey: IMODRDIOYJCHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-chlorothiophen-2-yl)-4-methyl-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-N-(2-isopropyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(5-chloro-2-thienyl)-4-methyl-1H-pyrazol-1-yl]-N-(2-isopropyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.825822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5270553
• LogD (pH = 7.4): 3.5269222
• Log P: 3.5270772
• Molar Refractivity: 117.2962 cm^3
• Polarizability: 36.33451 Å^3
• Polar Surface Area: 77.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.6
• Polar Surface Area: 77.63 Å^2