ethyl 2-[2-(5-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}thiophen-2-yl)pyrrolidin-1-yl]acetate

• ChemBase ID: 711783
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: s1c(C2N(CC(=O)OCC)CCC2)ccc1C(=O)NCCn1cncc1
• Canonical SMILES: CCOC(=O)CN1CCCC1c1ccc(s1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-25-17(23)12-22-9-3-4-14(22)15-5-6-16(26-15)18(24)20-8-11-21-10-7-19-13-21/h5-7,10,13-14H,2-4,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: LXBCIZSDYQNSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(5-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}thiophen-2-yl)pyrrolidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(5-{[2-(imidazol-1-yl)ethyl]carbamoyl}thiophen-2-yl)pyrrolidin-1-yl]acetate
• Synonyms: ethyl {2-[5-({[2-(1H-imidazol-1-yl)ethyl]amino}carbonyl)-2-thienyl]-1-pyrrolidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2839014
• LogD (pH = 7.4): 1.3053769
• Log P: 1.3874565
• Molar Refractivity: 100.0038 cm^3
• Polarizability: 38.271183 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.27
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9