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

• ChemBase ID: 563057
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O/c1-12-5-6-14(8-13(12)2)17-15(9-18-19-17)10-20-7-3-4-16(20)11-21/h5-6,8-9,16,21H,3-4,7,10-11H2,1-2H3,(H,18,19)/t16-/m0/s1
• InChIKey: RZNQXRKQXCDPRL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17128026
• LogD (pH = 7.4): 1.3979157
• Log P: 3.0542076
• Molar Refractivity: 86.6382 cm^3
• Polarizability: 34.11004 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: 2.82
• LOG S: -2.24
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4