[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 321898
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-3-23(2)9-14-10-24(11-15(14)12-25)19(26)18-8-17(21-22-18)13-4-6-16(20)7-5-13/h4-8,14-15,25H,3,9-12H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: WFHOKNULFMOBAX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.144176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2962933
• LogD (pH = 7.4): -0.9955136
• Log P: 0.3343583
• Molar Refractivity: 100.0947 cm^3
• Polarizability: 38.569904 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.86
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6