(3S,4S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 785003
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-3-21-11(2)12(8-19-21)16(22)20-9-13(14(10-20)17(23)24)15-6-4-5-7-18-15/h4-8,13-14H,3,9-10H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
• InChIKey: CTLHYQNPRCUMAY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.591607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2769439
• LogD (pH = 7.4): -2.7650895
• Log P: -0.45444295
• Molar Refractivity: 99.2932 cm^3
• Polarizability: 33.08246 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -1.43
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4