(2S,4S)-4-amino-1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 539394
• Molecular Formular: C13H20ClN5O2
• Molecular Mass: 313.7832
• Monoisotopic Mass: 313.13055259
• SMILES: N1(C(=O)c2n(ncc2Cl)CC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(Cl)cnn1CC)N
• InChI: InChI=1S/C13H20ClN5O2/c1-3-16-12(20)10-5-8(15)7-18(10)13(21)11-9(14)6-17-19(11)4-2/h6,8,10H,3-5,7,15H2,1-2H3,(H,16,20)/t8-,10-/m0/s1
• InChIKey: XPMCBZSCGZFBAI-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(4-chloro-2-ethylpyrazole-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7449868
• LogD (pH = 7.4): -2.5429034
• Log P: -0.8053489
• Molar Refractivity: 91.0779 cm^3
• Polarizability: 30.497555 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: -1.48
• LOG S: -1.53
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4