1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase ID: 383239
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-15-12-18(13-16(2)23-15)25-8-10-26(11-9-25)21(27)19-14-22-24-20(19)17-6-4-3-5-7-17/h12-14,17H,3-11H2,1-2H3,(H,22,24)
• InChIKey: ORDNHZSQWZRBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.193779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69208807
• LogD (pH = 7.4): 0.99145794
• Log P: 2.4988148
• Molar Refractivity: 107.9856 cm^3
• Polarizability: 40.2157 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.11
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3