5-(1-cyclopentylpyrrolidin-2-yl)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 395786
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: [nH]1c(n[nH]c1=O)CN(C(=O)c1sc(C2N(C3CCCC3)CCC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C1CCCC1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H25N5O2S/c1-22(11-16-19-18(25)21-20-16)17(24)15-9-8-14(26-15)13-7-4-10-23(13)12-5-2-3-6-12/h8-9,12-13H,2-7,10-11H2,1H3,(H2,19,20,21,25)
• InChIKey: OSQTXUINAOSTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopentylpyrrolidin-2-yl)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopentylpyrrolidin-2-yl)-N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.317545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9712891
• LogD (pH = 7.4): 0.59565383
• Log P: 1.3645618
• Molar Refractivity: 100.3774 cm^3
• Polarizability: 38.238495 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.32
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5