2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

• ChemBase ID: 446960
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(n(c(nn1)C1CN(CC(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C14H21N7O/c1-19-13(10-21-7-3-5-16-21)17-18-14(19)11-4-2-6-20(8-11)9-12(15)22/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,15,22)
• InChIKey: YHAQTVGOOOBNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.739181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6427488
• LogD (pH = 7.4): -1.3414447
• Log P: -1.2198615
• Molar Refractivity: 94.8885 cm^3
• Polarizability: 31.050344 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.06
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5