N-{[(2S,4S)-4-fluoro-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl]methyl}propanamide

• ChemBase ID: 359916
• Molecular Formular: C17H27FN4O2
• Molecular Mass: 338.4202832
• Monoisotopic Mass: 338.21180434
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CC)C)C
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C17H27FN4O2/c1-5-16(23)19-9-14-8-13(18)10-22(14)17(24)7-6-15-11(2)20-21(4)12(15)3/h13-14H,5-10H2,1-4H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: KGCHOVDZJSLCMU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl]methyl}propanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidin-2-yl]methyl}propanamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38360083
• LogD (pH = 7.4): 0.38608935
• Log P: 0.38612118
• Molar Refractivity: 101.0843 cm^3
• Polarizability: 34.12672 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.25
• LOG S: -3.19
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6