(2S,4R)-4-amino-1-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 830300
• Molecular Formular: C13H20ClN5O2
• Molecular Mass: 313.7832
• Monoisotopic Mass: 313.13055259
• SMILES: N1(C(=O)Cn2nc(c(c2)Cl)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1cc(c(n1)C)Cl)N
• InChI: InChI=1S/C13H20ClN5O2/c1-3-16-13(21)11-4-9(15)5-19(11)12(20)7-18-6-10(14)8(2)17-18/h6,9,11H,3-5,7,15H2,1-2H3,(H,16,21)/t9-,11+/m1/s1
• InChIKey: RKORXVMUXIIKPS-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Log P: -1.1303874
• Acid pKa: 14.4773855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0702333
• LogD (pH = 7.4): -2.8682826
• Molar Refractivity: 89.8717 cm^3
• Polarizability: 30.682707 Å^3
• Polar Surface Area: 93.25 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: 0.11
• LOG S: -2.89
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4