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

• ChemBase ID: 658401
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(cc(oc1CC)C(=O)NC(c1ncn[nH]1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H23N5O2/c1-3-13-12(9-21-6-4-5-7-21)8-14(23-13)16(22)19-11(2)15-17-10-18-20-15/h8,10-11H,3-7,9H2,1-2H3,(H,19,22)(H,17,18,20)
• InChIKey: XXYIBSOVWRVOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.483315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4189706
• LogD (pH = 7.4): 0.29615265
• Log P: 0.59262526
• Molar Refractivity: 89.4764 cm^3
• Polarizability: 32.87724 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -2.66
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6