(3S,4S)-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 572247
• Molecular Formular: C13H18ClN3O3
• Molecular Mass: 299.75332
• Monoisotopic Mass: 299.10366913
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)n(ncc1Cl)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C13H18ClN3O3/c1-7(2)8-5-17(6-9(8)13(19)20)12(18)11-10(14)4-15-16(11)3/h4,7-9H,5-6H2,1-3H3,(H,19,20)/t8-,9+/m0/s1
• InChIKey: AYTRHRVGOPJABC-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(4-chloro-2-methylpyrazole-3-carbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8960164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5055173
• LogD (pH = 7.4): -2.1115615
• Log P: 1.1041541
• Molar Refractivity: 85.7636 cm^3
• Polarizability: 28.314823 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.91