(3S,4S)-4-cyclopropyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 642248
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H19N3O3/c1-2-17-6-10(5-15-17)13(18)16-7-11(9-3-4-9)12(8-16)14(19)20/h5-6,9,11-12H,2-4,7-8H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: XAXWODCOMZAIBJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8274007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2036014
• LogD (pH = 7.4): -2.7769024
• Log P: 0.47319037
• Molar Refractivity: 84.0277 cm^3
• Polarizability: 27.445723 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: -0.21
• LOG S: -2.35
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4