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

• ChemBase ID: 750792
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1nccn1CCOC
• InChI: InChI=1S/C18H27N5O2/c1-3-5-16-15(12-20-21-16)18(24)23-8-4-6-14(13-23)17-19-7-9-22(17)10-11-25-2/h7,9,12,14H,3-6,8,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: NACDVGYCGRRBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8000495
• LogD (pH = 7.4): 1.4309424
• Log P: 1.4588019
• Molar Refractivity: 97.4145 cm^3
• Polarizability: 36.46638 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7