N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 579709
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1nnn(c1)CCN1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-2-3-11-23(15-17-8-7-14-26-17)19(25)18-16-24(21-20-18)13-12-22-9-5-4-6-10-22/h7-8,14,16H,4-6,9-13,15H2,1H3
• InChIKey: FLOVXGONJIRTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.51960576
• LogD (pH = 7.4): 1.2151588
• Log P: 2.4223163
• Molar Refractivity: 112.0638 cm^3
• Polarizability: 37.301125 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.22
• LOG S: -2.59
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0