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

• ChemBase ID: 327562
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1nc2c(n1CCC(=O)N1C(c3sc(C(=O)N)cc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H19N5O2S/c19-18(25)16-8-7-15(26-16)14-6-3-10-22(14)17(24)9-11-23-13-5-2-1-4-12(13)20-21-23/h1-2,4-5,7-8,14H,3,6,9-11H2,(H2,19,25)
• InChIKey: BFGXVQUZHVYWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8663584
• LogD (pH = 7.4): 1.8663628
• Log P: 1.8663626
• Molar Refractivity: 109.2499 cm^3
• Polarizability: 38.25237 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.74
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5