(2S,4R)-4-amino-1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 500990
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)c(c2c(F)cccc2)n[nH]c1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C18H22FN5O2/c1-10(2)22-17(25)15-7-11(20)9-24(15)18(26)13-8-21-23-16(13)12-5-3-4-6-14(12)19/h3-6,8,10-11,15H,7,9,20H2,1-2H3,(H,21,23)(H,22,25)/t11-,15+/m1/s1
• InChIKey: SSEYDBAISZESMI-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603653
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1568308
• LogD (pH = 7.4): -0.95730674
• Log P: 0.26105824
• Molar Refractivity: 95.8304 cm^3
• Polarizability: 37.342667 Å^3
• Polar Surface Area: 104.11 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: -0.23
• LOG S: -2.93
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4