(2S,4S)-4-amino-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 676875
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)n[nH]c2c1CCC2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1n[nH]c2c1CCC2)N)CC
• InChI: InChI=1S/C16H25N5O2/c1-3-20(4-2)15(22)13-8-10(17)9-21(13)16(23)14-11-6-5-7-12(11)18-19-14/h10,13H,3-9,17H2,1-2H3,(H,18,19)/t10-,13-/m0/s1
• InChIKey: AACSYQSZXWUGKD-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0114036
• LogD (pH = 7.4): -1.8093125
• Log P: -0.071765155
• Molar Refractivity: 88.617 cm^3
• Polarizability: 33.235687 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.68
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4