2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 640708
• Molecular Formular: C19H16N4OS2
• Molecular Mass: 380.48654
• Monoisotopic Mass: 380.07655315
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H16N4OS2/c24-19(12-11-20-22-17(12)16-8-4-10-25-16)23-9-3-6-14(23)18-21-13-5-1-2-7-15(13)26-18/h1-2,4-5,7-8,10-11,14H,3,6,9H2,(H,20,22)
• InChIKey: BXBAFFDNAJENCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.042794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9410927
• LogD (pH = 7.4): 3.9315636
• Log P: 3.9412653
• Molar Refractivity: 102.5679 cm^3
• Polarizability: 41.11826 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.18
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3