1-(3-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 538373
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-12-7-15(21-20-12)17(24)23-5-2-3-13(8-23)16-18-4-6-22(16)9-14-10-25-11-19-14/h4,6-7,10-11,13H,2-3,5,8-9H2,1H3,(H,20,21)
• InChIKey: AKDOLTSIJPLAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10417318
• LogD (pH = 7.4): 0.7180694
• Log P: 0.7454117
• Molar Refractivity: 96.3194 cm^3
• Polarizability: 35.80771 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: -1.02
• LOG S: -2.23
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4