(2S,4S)-4-amino-N,N-diethyl-1-[2-(2H-indazol-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 503230
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cn1nc2c(c1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cc2c(n1)cccc2)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-21(4-2)18(25)16-9-14(19)11-23(16)17(24)12-22-10-13-7-5-6-8-15(13)20-22/h5-8,10,14,16H,3-4,9,11-12,19H2,1-2H3/t14-,16-/m0/s1
• InChIKey: OEXQVMJPZWHTBT-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2H-indazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(indazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-(2H-indazol-2-ylacetyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.404867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.849712
• LogD (pH = 7.4): -1.6478812
• Log P: 0.09000886
• Molar Refractivity: 106.1989 cm^3
• Polarizability: 38.11568 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.4
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5