N-{[(2S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 491888
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)C2CCCCC2)n[nH]c2c1CCC2
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1n[nH]c2c1CCC2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H27FN4O2/c20-13-9-14(10-21-18(25)12-5-2-1-3-6-12)24(11-13)19(26)17-15-7-4-8-16(15)22-23-17/h12-14H,1-11H2,(H,21,25)(H,22,23)/t13-,14-/m0/s1
• InChIKey: SNWSNZDGEKIGOI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[(2S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-2-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0773714
• LogD (pH = 7.4): 2.0773752
• Log P: 2.0773754
• Molar Refractivity: 96.5907 cm^3
• Polarizability: 36.24197 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: 0.42
• LOG S: -2.2
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4