2-[(3S,4R)-4-amino-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]ethan-1-ol

• ChemBase ID: 837090
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCO)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O2/c17-12-3-1-2-10(6-12)15-13(7-19-20-15)16(23)21-8-11(4-5-22)14(18)9-21/h1-3,6-7,11,14,22H,4-5,8-9,18H2,(H,19,20)/t11-,14-/m0/s1
• InChIKey: YMFBZFOLHGUQTN-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]ethanol
• Synonyms: 2-((3S*,4R*)-4-amino-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.562633
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.542615
• LogD (pH = 7.4): -1.313658
• Log P: 0.22898225
• Molar Refractivity: 85.0603 cm^3
• Polarizability: 33.060226 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.84
• LOG S: -2.11
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4