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

• ChemBase ID: 485781
• Molecular Formular: C18H24N4O2S2
• Molecular Mass: 392.53876
• Monoisotopic Mass: 392.13406803
• SMILES: N1(C(c2sc(C(=O)NCCCn3nccc3)cc2)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C18H24N4O2S2/c1-25-13-17(23)22-12-2-5-14(22)15-6-7-16(26-15)18(24)19-8-3-10-21-11-4-9-20-21/h4,6-7,9,11,14H,2-3,5,8,10,12-13H2,1H3,(H,19,24)
• InChIKey: CVGGDMXZBGZWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6297177
• LogD (pH = 7.4): 1.629852
• Log P: 1.629854
• Molar Refractivity: 117.0702 cm^3
• Polarizability: 40.23218 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -3.07
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8