5-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 451907
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H17N5O2S/c18-17(24)15-8-7-14(25-15)13-6-3-9-21(13)16(23)10-22-19-11-4-1-2-5-12(11)20-22/h1-2,4-5,7-8,13H,3,6,9-10H2,(H2,18,24)
• InChIKey: TZCVMJSIZMOXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6909744
• LogD (pH = 7.4): 1.6909751
• Log P: 1.6909747
• Molar Refractivity: 104.8726 cm^3
• Polarizability: 36.412727 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.91
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4