N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 554936
• Molecular Formular: C17H25F3N4O
• Molecular Mass: 358.4018096
• Monoisotopic Mass: 358.1980461
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCC(F)(F)F)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-2-24-15(6-8-21-24)16(25)22-14-11-23(9-3-7-17(18,19)20)10-13(14)12-4-5-12/h6,8,12-14H,2-5,7,9-11H2,1H3,(H,22,25)/t13-,14+/m1/s1
• InChIKey: UVQPXRRUMWTNHW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-2-ethylpyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]-1-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8180356
• LogD (pH = 7.4): 0.9461339
• Log P: 1.9803237
• Molar Refractivity: 100.569 cm^3
• Polarizability: 33.21395 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8