(2S,4S)-4-amino-N-methyl-1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 340920
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c(n(nc1)c1ncccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnn(c1C)c1ccccn1)N
• InChI: InChI=1S/C16H20N6O2/c1-10-12(8-20-22(10)14-5-3-4-6-19-14)16(24)21-9-11(17)7-13(21)15(23)18-2/h3-6,8,11,13H,7,9,17H2,1-2H3,(H,18,23)/t11-,13-/m0/s1
• InChIKey: BELSEYKYJXVDGW-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7483957
• LogD (pH = 7.4): -2.546284
• Log P: -0.80870575
• Molar Refractivity: 89.663 cm^3
• Polarizability: 33.53641 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.46
• LOG S: -1.66
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3