1-[(4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 355500
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C18H22N6O2/c1-14(8-11-23-10-3-9-19-23)20-18(25)17-13-24(22-21-17)12-15-4-6-16(26-2)7-5-15/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,20,25)
• InChIKey: CPNGONYIGWUJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7531779
• LogD (pH = 7.4): 1.7532985
• Log P: 1.7533143
• Molar Refractivity: 120.2739 cm^3
• Polarizability: 36.769165 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.33
• LOG S: -4.46
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7