5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 412916
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1sc(C2N(Cc3occc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N5O3S/c24-17(19-8-7-16-20-18(25)22-21-16)15-6-5-14(27-15)13-4-1-9-23(13)11-12-3-2-10-26-12/h2-3,5-6,10,13H,1,4,7-9,11H2,(H,19,24)(H2,20,21,22,25)
• InChIKey: RPSFGOSNQVVQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-[1-(2-furylmethyl)-2-pyrrolidinyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.601743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.43417433
• LogD (pH = 7.4): 1.2175872
• Log P: 1.4176868
• Molar Refractivity: 100.7704 cm^3
• Polarizability: 38.09926 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.4
• LOG S: -3.22
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 7