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

• ChemBase ID: 567487
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-15-5-9(4-14-15)12(17)16-6-10(8-2-3-8)11(7-16)13(18)19/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: AFYWJCVPGZZGHR-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9208355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4701797
• LogD (pH = 7.4): -3.0868237
• Log P: 0.11638243
• Molar Refractivity: 79.2791 cm^3
• Polarizability: 25.619867 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -1.8
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3