1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 352290
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C18H22N6OS/c1-12-9-13(2)24(22-12)11-14-10-15(21-20-14)18(25)23-7-4-3-5-16(23)17-19-6-8-26-17/h6,8-10,16H,3-5,7,11H2,1-2H3,(H,20,21)
• InChIKey: YCDRTEQLYFYWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.074343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8803232
• LogD (pH = 7.4): 1.874385
• Log P: 1.8832932
• Molar Refractivity: 112.4152 cm^3
• Polarizability: 37.565117 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: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -5.72
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4