N-[2-(1H-imidazol-1-yl)ethyl]-5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 342682
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: s1c(ccc1C(=O)NCCn1cncc1)C1N(CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CCCC1c1ccc(s1)C(=O)NCCn1cncc1)C
• InChI: InChI=1S/C19H28N4OS/c1-15(2)7-11-23-10-3-4-16(23)17-5-6-18(25-17)19(24)21-9-13-22-12-8-20-14-22/h5-6,8,12,14-16H,3-4,7,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: UKTSEHPUVGCVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-5-[1-(3-methylbutyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.723009
• LogD (pH = 7.4): 1.3270996
• Log P: 3.0176892
• Molar Refractivity: 102.8237 cm^3
• Polarizability: 39.292645 Å^3
• Polar Surface Area: 50.16 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: 2.88
• LOG S: -4.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8