(3S,4S)-4-cyclopropyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 430416
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)c2n(ncc2)CCC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-2-7-18-13(5-6-16-18)14(19)17-8-11(10-3-4-10)12(9-17)15(20)21/h5-6,10-12H,2-4,7-9H2,1H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: GUUODYWCQORQRN-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(2-propylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9208214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67083466
• LogD (pH = 7.4): -2.2874851
• Log P: 0.9157139
• Molar Refractivity: 88.4292 cm^3
• Polarizability: 29.275427 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: -0.29
• LOG S: -2.39
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5