(1R,2R)-2-(4-{1-[2-(pyridin-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)cyclohexan-1-ol

• ChemBase ID: 534588
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n1(ncc(c1)C1=CCN(CCc2ncccc2)CC1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1ncc(c1)C1=CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C21H28N4O/c26-21-7-2-1-6-20(21)25-16-18(15-23-25)17-8-12-24(13-9-17)14-10-19-5-3-4-11-22-19/h3-5,8,11,15-16,20-21,26H,1-2,6-7,9-10,12-14H2/t20-,21-/m1/s1
• InChIKey: GFNMLOOSXZGCSN-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(4-{1-[2-(pyridin-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(4-{1-[2-(pyridin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-{4-[1-(2-pyridin-2-ylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25476873
• LogD (pH = 7.4): 1.5230387
• Log P: 2.3279324
• Molar Refractivity: 115.3817 cm^3
• Polarizability: 40.138515 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -0.47
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5