1-[(4-methoxyphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 411075
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCCOc1cnccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-26-16-7-5-15(6-8-16)13-24-14-18(22-23-24)19(25)21-10-3-11-27-17-4-2-9-20-12-17/h2,4-9,12,14H,3,10-11,13H2,1H3,(H,21,25)
• InChIKey: ODXWMNAHFWTGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-methoxybenzyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -4.19
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 111.258 cm^3
• Polarizability: 37.901215 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.721857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4636773
• LogD (pH = 7.4): 1.5325447
• Log P: 1.5335355