3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 340287
• Molecular Formular: C16H21N7S
• Molecular Mass: 343.44984
• Monoisotopic Mass: 343.15791471
• SMILES: c1(n(c(nn1)C1CN(Cc2nccs2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nccs1)Cn1cccn1
• InChI: InChI=1S/C16H21N7S/c1-21-14(11-23-8-3-5-18-23)19-20-16(21)13-4-2-7-22(10-13)12-15-17-6-9-24-15/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3
• InChIKey: JOODYRARMRSCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2917166
• LogD (pH = 7.4): 0.2837832
• Log P: 0.5655302
• Molar Refractivity: 106.1297 cm^3
• Polarizability: 35.357292 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -2.04
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5