(3S,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 560730
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3/c1-10-13(11(2)19(17-10)5-6-20)7-18-8-14(12-3-4-12)15(9-18)16(21)22/h12,14-15,20H,3-9H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: XTIMARHDMDOUQL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4202487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3329482
• LogD (pH = 7.4): -2.3315473
• Log P: -2.3306043
• Molar Refractivity: 94.9835 cm^3
• Polarizability: 32.06826 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -3.95
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6