(2S,4S)-4-amino-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 494159
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)c2cn(nc2)c2c(OC)cccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnn(c1)c1ccccc1OC)N
• InChI: InChI=1S/C17H21N5O3/c1-19-16(23)14-7-12(18)10-21(14)17(24)11-8-20-22(9-11)13-5-3-4-6-15(13)25-2/h3-6,8-9,12,14H,7,10,18H2,1-2H3,(H,19,23)/t12-,14-/m0/s1
• InChIKey: XXYWWSPTNQLMJB-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8955145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4823694
• LogD (pH = 7.4): -2.280301
• Log P: -0.5427234
• Molar Refractivity: 92.8199 cm^3
• Polarizability: 35.84033 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -2.1
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4