N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 407957
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1nnn(c1)Cc1ccc(cc1)OC)(CC=C)O
• InChI: InChI=1S/C19H24N4O3/c1-4-10-19(25,11-5-2)14-20-18(24)17-13-23(22-21-17)12-15-6-8-16(26-3)9-7-15/h4-9,13,25H,1-2,10-12,14H2,3H3,(H,20,24)
• InChIKey: RIXJLQABKJZLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.380454
• LogD (pH = 7.4): 2.3804345
• Log P: 2.3804543
• Molar Refractivity: 111.6848 cm^3
• Polarizability: 37.853935 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.7
• LOG S: -4.09
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 9