(3S,4S)-1-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 784833
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C14H18ClN3O3/c1-8-12(15)6-18(16-8)7-13(19)17-4-10(9-2-3-9)11(5-17)14(20)21/h6,9-11H,2-5,7H2,1H3,(H,20,21)/t10-,11+/m0/s1
• InChIKey: MQLVXBUDWHRRLE-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8424213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9997651
• LogD (pH = 7.4): -2.5754137
• Log P: 0.566908
• Molar Refractivity: 87.5038 cm^3
• Polarizability: 29.61363 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.91
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4