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

• ChemBase ID: 357627
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6OS/c1-2-4-17-16(9-22-23-17)19(26)25-7-3-5-14(10-25)18-20-6-8-24(18)11-15-12-27-13-21-15/h6,8-9,12-14H,2-5,7,10-11H2,1H3,(H,22,23)
• InChIKey: UESGSFCSKFCJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3293102
• LogD (pH = 7.4): 1.9446467
• Log P: 1.9705151
• Molar Refractivity: 105.6698 cm^3
• Polarizability: 39.471394 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.57
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6