3-(1H-pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 771842
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCn1cccn1
• InChI: InChI=1S/C18H22N6OS/c25-17(4-9-24-8-2-5-21-24)22-7-1-3-15(11-22)18-19-6-10-23(18)12-16-13-26-14-20-16/h2,5-6,8,10,13-15H,1,3-4,7,9,11-12H2
• InChIKey: WHSQGPPBFGHIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(1H-pyrazol-1-yl)propanoyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23393746
• LogD (pH = 7.4): 0.8492979
• Log P: 0.87512964
• Molar Refractivity: 110.5942 cm^3
• Polarizability: 37.919792 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.18
• LOG S: -3.37
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6