N-[(3S,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 861085
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-11(2)14-9-24(10-18(14)21-12(3)25)19(26)17-8-16(22-23-17)13-6-4-5-7-15(13)20/h4-8,11,14,18H,9-10H2,1-3H3,(H,21,25)(H,22,23)/t14-,18+/m0/s1
• InChIKey: XCHPASPOMQNQDV-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-isopropyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8520495
• LogD (pH = 7.4): 1.8427114
• Log P: 1.8521769
• Molar Refractivity: 97.0015 cm^3
• Polarizability: 37.650394 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.62
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4