3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 705039
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C18H23FN4O2/c1-11(2)23-9-16(17(10-23)25-3)20-18(24)15-8-14(21-22-15)12-6-4-5-7-13(12)19/h4-8,11,16-17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
• InChIKey: LKLVOXDQWZUPPT-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.103428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29817486
• LogD (pH = 7.4): 1.4536645
• Log P: 1.8429822
• Molar Refractivity: 94.18 cm^3
• Polarizability: 36.81215 Å^3
• Polar Surface Area: 70.25 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: 1.23
• LOG S: -2.78
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5