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

• ChemBase ID: 456985
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCC(c1ccco1)c1ccccc1)CC
• InChI: InChI=1S/C22H27N5O3/c1-3-26(4-2)21(28)16-27-15-19(24-25-27)22(29)23-13-12-18(20-11-8-14-30-20)17-9-6-5-7-10-17/h5-11,14-15,18H,3-4,12-13,16H2,1-2H3,(H,23,29)
• InChIKey: MNIJYPRCYBSTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.173224
• LogD (pH = 7.4): 2.1732059
• Log P: 2.1732244
• Molar Refractivity: 125.199 cm^3
• Polarizability: 42.95769 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -5.14
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 8