2-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 756018
• Molecular Formular: C18H19N7OS
• Molecular Mass: 381.45476
• Monoisotopic Mass: 381.13717926
• SMILES: c1(c2nn(CC(=O)Nc3n(ncc3)Cc3sccc3)cc2)c(nn(c1)C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)Cn1ccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H19N7OS/c1-13-15(11-23(2)21-13)16-6-8-24(22-16)12-18(26)20-17-5-7-19-25(17)10-14-4-3-9-27-14/h3-9,11H,10,12H2,1-2H3,(H,20,26)
• InChIKey: CJCZMKDUWJUELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-(1',3'-dimethyl-1H,1'H-3,4'-bipyrazol-1-yl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0597765
• LogD (pH = 7.4): 2.0601962
• Log P: 2.0602026
• Molar Refractivity: 137.2416 cm^3
• Polarizability: 39.72575 Å^3
• Polar Surface Area: 82.56 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: 1.69
• LOG S: -3.43
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 6