[(2S)-1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 564465
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-19-9-13(10-20-7-3-6-15(20)11-21)16(18-19)12-4-2-5-14(17)8-12/h2,4-5,8-9,15,21H,3,6-7,10-11H2,1H3/t15-/m0/s1
• InChIKey: BVAAGYVGMJISGJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3962323
• LogD (pH = 7.4): 1.2382565
• Log P: 2.7550855
• Molar Refractivity: 96.5766 cm^3
• Polarizability: 34.172035 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.73
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4