[(2R)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 392870
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)N2[C@@H](CO)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H19N3O3/c1-22-13-6-4-11(5-7-13)14-9-15(18-17-14)16(21)19-8-2-3-12(19)10-20/h4-7,9,12,20H,2-3,8,10H2,1H3,(H,17,18)/t12-/m1/s1
• InChIKey: ZKYBNLQLFWVUAW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.424999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1462185
• LogD (pH = 7.4): 1.1423095
• Log P: 1.1462903
• Molar Refractivity: 83.2256 cm^3
• Polarizability: 32.537292 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.25
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4