(3S,4S)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 772819
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C13H19N3O3/c1-3-4-9-7-16(8-11(9)13(18)19)12(17)10-5-14-15(2)6-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
• InChIKey: CTZBYHWNBHOPNG-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1-methylpyrazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.04
• LOG S: -2.41
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.7329882
• LogD (pH = 7.4): -2.3977125
• Log P: 0.7376579
• Molar Refractivity: 81.1337 cm^3
• Polarizability: 26.329592 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0412445
• H Acceptors: 4
• H Donor: 1