(1S,2R)-2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}cyclohexan-1-ol

• ChemBase ID: 534202
• Molecular Formular: C15H27N3O
• Molecular Mass: 265.39438
• Monoisotopic Mass: 265.2154125
• SMILES: c1([nH]nc(c1)CN([C@H]1[C@@H](O)CCCC1)C)C(C)(C)C
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H27N3O/c1-15(2,3)14-9-11(16-17-14)10-18(4)12-7-5-6-8-13(12)19/h9,12-13,19H,5-8,10H2,1-4H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: TZQCLWWRISSGSQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12878813
• LogD (pH = 7.4): 1.8771359
• Log P: 2.4897227
• Molar Refractivity: 78.685 cm^3
• Polarizability: 30.56864 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -2.1
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4