1-[(diethylcarbamoyl)methyl]-N-[2-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 477462
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1occc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1ccco1)CC
• InChI: InChI=1S/C15H21N5O3/c1-3-19(4-2)14(21)11-20-10-13(17-18-20)15(22)16-8-7-12-6-5-9-23-12/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,16,22)
• InChIKey: YQALTGYZKRNEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-[2-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-[2-(furan-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(2-furyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15708461
• LogD (pH = 7.4): 0.15706609
• Log P: 0.15708496
• Molar Refractivity: 95.9878 cm^3
• Polarizability: 31.592466 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -2.98
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6