5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

• ChemBase ID: 512749
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(cc(oc1CC)C(=O)NCCSc1ncn[nH]1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H23N5O2S/c1-2-13-12(10-21-6-3-4-7-21)9-14(23-13)15(22)17-5-8-24-16-18-11-19-20-16/h9,11H,2-8,10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: XTYZEMGXZAZWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]furan-2-carboxamide
• Synonyms: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9197174
• LogD (pH = 7.4): 0.57367355
• Log P: 0.6425022
• Molar Refractivity: 97.5673 cm^3
• Polarizability: 35.953384 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.13
• LOG S: -3.56
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8