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

• ChemBase ID: 572543
• Molecular Formular: C13H16ClN3O3
• Molecular Mass: 297.73744
• Monoisotopic Mass: 297.08801907
• SMILES: N1(C(=O)Cn2ncc(c2)Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H16ClN3O3/c14-9-3-15-17(4-9)7-12(18)16-5-10(8-1-2-8)11(6-16)13(19)20/h3-4,8,10-11H,1-2,5-7H2,(H,19,20)/t10-,11+/m0/s1
• InChIKey: YTXNTIWOHVNHBP-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.9004393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0652903
• LogD (pH = 7.4): -2.672979
• Log P: 0.5408275
• Molar Refractivity: 82.9123 cm^3
• Polarizability: 27.865026 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.41
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4