(2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 677449
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(n[nH]c1)c1sccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H21N5O2S/c1-9(2)19-15(22)12-6-10(17)8-21(12)16(23)11-7-18-20-14(11)13-4-3-5-24-13/h3-5,7,9-10,12H,6,8,17H2,1-2H3,(H,18,20)(H,19,22)/t10-,12-/m0/s1
• InChIKey: YNUWSUKYXUYSBX-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.782051
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5218773
• LogD (pH = 7.4): -1.3260188
• Log P: -0.247629
• Molar Refractivity: 92.5039 cm^3
• Polarizability: 36.350433 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.91
• LOG S: -2.27
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4