N-(furan-2-ylmethyl)-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 584190
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: N1(C(=O)Cn2ncnc2)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCc1ccco1)Cn1cncn1
• InChI: InChI=1S/C18H19N5O3S/c24-17(10-22-12-19-11-21-22)23-7-1-4-14(23)15-5-6-16(27-15)18(25)20-9-13-3-2-8-26-13/h2-3,5-6,8,11-12,14H,1,4,7,9-10H2,(H,20,25)
• InChIKey: ALPCKVGVFYIQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-{1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-furylmethyl)-5-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92716897
• LogD (pH = 7.4): 0.92737085
• Log P: 0.92737365
• Molar Refractivity: 111.3121 cm^3
• Polarizability: 37.296955 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.77
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6