5-cyclopropyl-4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-1H-pyrazole

• ChemBase ID: 531190
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)c([nH]nc1C)C1CC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C14H21N3O2/c1-9-12(13(16-15-9)10-5-6-10)14(18)17-7-3-4-11(17)8-19-2/h10-11H,3-8H2,1-2H3,(H,15,16)/t11-/m1/s1
• InChIKey: ITCZYRWCYHUXAM-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrazole
• Synonyms: 5-cyclopropyl-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-3-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7482144
• LogD (pH = 7.4): 0.74869
• Log P: 0.74871206
• Molar Refractivity: 73.8065 cm^3
• Polarizability: 27.493694 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -1.55
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4