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

• ChemBase ID: 419789
• Molecular Formular: C17H16N6OS2
• Molecular Mass: 384.47854
• Monoisotopic Mass: 384.08270116
• SMILES: c1(nn(CC(=O)Nc2n(ncc2)Cc2sccc2)cc1)c1c(ncs1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)Cn1ccc(n1)c1scnc1C
• InChI: InChI=1S/C17H16N6OS2/c1-12-17(26-11-18-12)14-5-7-22(21-14)10-16(24)20-15-4-6-19-23(15)9-13-3-2-8-25-13/h2-8,11H,9-10H2,1H3,(H,20,24)
• InChIKey: YCDVKNUHAOTYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.956745 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.017715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2876837
• LogD (pH = 7.4): 2.2878385
• Log P: 2.2878413
• Molar Refractivity: 123.3307 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.87