N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 530358
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C21H22N4O2/c1-2-3-13-24(16-19-12-8-15-27-19)21(26)20-17-25(23-22-20)14-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,15,17H,7,11,13-14,16H2,1H3
• InChIKey: KMCSKAPYYDYBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-2-butyn-1-yl-N-(2-furylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0110087
• LogD (pH = 7.4): 4.0110087
• Log P: 4.0110087
• Molar Refractivity: 115.8713 cm^3
• Polarizability: 38.63672 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -5.03
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 9