2-[1-(5-chloro-2-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 790420
• Molecular Formular: C17H19ClN6O2
• Molecular Mass: 374.82476
• Monoisotopic Mass: 374.12580156
• SMILES: n1(nc(nc1CCCn1nccc1)CC(=O)N)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CCCn1cccn1)CC(=O)N)Cl
• InChI: InChI=1S/C17H19ClN6O2/c1-26-14-6-5-12(18)10-13(14)24-17(21-16(22-24)11-15(19)25)4-2-8-23-9-3-7-20-23/h3,5-7,9-10H,2,4,8,11H2,1H3,(H2,19,25)
• InChIKey: BYZSZNKQCZQDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-chloro-2-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(5-chloro-2-methoxyphenyl)-5-[3-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(5-chloro-2-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9451929
• LogD (pH = 7.4): 1.9454125
• Log P: 1.9454153
• Molar Refractivity: 109.9499 cm^3
• Polarizability: 37.613083 Å^3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 8