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

• ChemBase ID: 692525
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(nn(cc1C)CC(=O)Nc1nnn(c1)CCC)c1sc(cc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C16H20N6OS/c1-4-7-21-9-14(18-20-21)17-15(23)10-22-8-11(2)16(19-22)13-6-5-12(3)24-13/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,23)
• InChIKey: BZADZHJCJCRTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-methyl-3-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8036435
• LogD (pH = 7.4): 3.8035202
• Log P: 3.8036692
• Molar Refractivity: 117.9214 cm^3
• Polarizability: 36.142742 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.03
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6