N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase ID: 792716
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n12c(nnc1CCC2)CNC(=O)CCc1oc(c2sccc2)cc1
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H18N4O2S/c22-17(18-11-16-20-19-15-4-1-9-21(15)16)8-6-12-5-7-13(23-12)14-3-2-10-24-14/h2-3,5,7,10H,1,4,6,8-9,11H2,(H,18,22)
• InChIKey: TYPZGPXWWKOEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC Traditional name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(2-thienyl)-2-furyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0130975
• LogD (pH = 7.4): 1.0134661
• Log P: 1.0134716
• Molar Refractivity: 92.4773 cm^3
• Polarizability: 35.56487 Å^3
• Polar Surface Area: 72.95 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: 1.32
• LOG S: -5.04
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6