5-{1-[2-(1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide

• ChemBase ID: 682282
• Molecular Formular: C16H16N6O2S2
• Molecular Mass: 388.46724
• Monoisotopic Mass: 388.07761578
• SMILES: N1(C(=O)Cn2nccc2)C(c2sc(C(=O)Nc3snnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1cnns1)Cn1cccn1
• InChI: InChI=1S/C16H16N6O2S2/c23-15(10-21-7-2-6-18-21)22-8-1-3-11(22)12-4-5-13(25-12)16(24)19-14-9-17-20-26-14/h2,4-7,9,11H,1,3,8,10H2,(H,19,24)
• InChIKey: IXBSWXWEXRLFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(pyrazol-1-yl)acetyl]pyrrolidin-2-yl}-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide
• Synonyms: 5-[1-(1H-pyrazol-1-ylacetyl)-2-pyrrolidinyl]-N-1,2,3-thiadiazol-5-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.137635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6013528
• LogD (pH = 7.4): 1.6007198
• Log P: 1.6014756
• Molar Refractivity: 110.1508 cm^3
• Polarizability: 36.639244 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.51
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5