[(2S)-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 436332
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O2/c1-25-19-7-6-14-9-16(5-4-15(14)10-19)20-17(11-21-22-20)12-23-8-2-3-18(23)13-24/h4-7,9-11,18,24H,2-3,8,12-13H2,1H3,(H,21,22)/t18-/m0/s1
• InChIKey: BEUKSSIUCDJAPK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37852582
• LogD (pH = 7.4): 1.1774158
• Log P: 2.8591702
• Molar Refractivity: 99.4692 cm^3
• Polarizability: 40.637802 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -2.38
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4