1-[3-({4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 391404
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(nnn(c1)CC1CN(C(=O)C)CCC1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cn1nnc(c1)c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N6OS/c1-12(24)22-8-2-3-13(9-22)10-23-11-15(20-21-23)17-5-4-16(25-17)14-6-7-18-19-14/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,19)
• InChIKey: UCZBHPDRJCUAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-({4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethanone
• Synonyms: 1-acetyl-3-({4-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9202434
• LogD (pH = 7.4): 1.920277
• Log P: 1.9202775
• Molar Refractivity: 107.6497 cm^3
• Polarizability: 38.86884 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.4
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4