1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 496853
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-2-24-13-10-21-19(24)16-8-11-25(12-9-16)20(26)17-14-22-23-18(17)15-6-4-3-5-7-15/h10,13-16H,2-9,11-12H2,1H3,(H,22,23)
• InChIKey: XEPPLMWSULQWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.201587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9924583
• LogD (pH = 7.4): 2.644205
• Log P: 2.6750755
• Molar Refractivity: 103.2479 cm^3
• Polarizability: 38.708565 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4