(1S,2R)-2-[methyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]cyclohexan-1-ol

• ChemBase ID: 603249
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1(nccc1)Cc1c(CN([C@H]2[C@@H](O)CCCC2)C)cccc1
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H25N3O/c1-20(17-9-4-5-10-18(17)22)13-15-7-2-3-8-16(15)14-21-12-6-11-19-21/h2-3,6-8,11-12,17-18,22H,4-5,9-10,13-14H2,1H3/t17-,18+/m1/s1
• InChIKey: PMFSHNCWHBSZHJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-[methyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-[methyl({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amino]cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-{methyl[2-(1H-pyrazol-1-ylmethyl)benzyl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58775675
• LogD (pH = 7.4): 0.7157369
• Log P: 2.7913427
• Molar Refractivity: 100.4924 cm^3
• Polarizability: 34.644165 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -2.3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5