(3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 714346
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H19N3O2/c1-4-15-7-10(5-13-15)11(16)14-6-9(2)12(3,17)8-14/h5,7,9,17H,4,6,8H2,1-3H3/t9-,12+/m1/s1
• InChIKey: KXFVBSLTWSECFK-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(1-ethylpyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07389346
• LogD (pH = 7.4): 0.07390612
• Log P: 0.07390633
• Molar Refractivity: 76.4953 cm^3
• Polarizability: 24.550385 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.76
• LOG S: -1.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2