2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 336197
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C20H31N5O2/c1-5-18-15(2)22-25(16(18)3)14-19(26)23-9-6-17(7-10-23)20-21-8-11-24(20)12-13-27-4/h8,11,17H,5-7,9-10,12-14H2,1-4H3
• InChIKey: WDKLMBSYIXNKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5848559
• LogD (pH = 7.4): 1.2298912
• Log P: 1.2594177
• Molar Refractivity: 117.1769 cm^3
• Polarizability: 40.19209 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.53
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7