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

• ChemBase ID: 520309
• Molecular Formular: C18H16N6OS
• Molecular Mass: 364.42424
• Monoisotopic Mass: 364.11063016
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)Cn1nc(cc1)c1cnccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)Cn1ccc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N6OS/c25-18(13-23-9-6-16(22-23)14-3-1-7-19-11-14)21-17-5-8-20-24(17)12-15-4-2-10-26-15/h1-11H,12-13H2,(H,21,25)
• InChIKey: HFQMJOUXYWAFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)pyrazol-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-(3-pyridin-3-yl-1H-pyrazol-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): 2.264416
• LogD (pH = 7.4): 2.2830548
• Log P: 2.2833
• Molar Refractivity: 121.5898 cm^3
• Polarizability: 38.478977 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: 1.95
• LOG S: -3.52
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6