(3S,4S)-4-cyclopropyl-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 396404
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C14H19N3O3/c18-13(4-7-17-6-1-5-15-17)16-8-11(10-2-3-10)12(9-16)14(19)20/h1,5-6,10-12H,2-4,7-9H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: FDFQNWATTDJJPJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-(pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-(1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.035012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3093125
• LogD (pH = 7.4): -2.9691489
• Log P: 0.17379557
• Molar Refractivity: 82.8069 cm^3
• Polarizability: 27.723202 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.6
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5