1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,5-dimethoxyphenyl)pyrrolidine

• ChemBase ID: 451200
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1n[nH]c2c1CCC2)OC
• InChI: InChI=1S/C19H23N3O3/c1-24-13-6-7-17(25-2)15(10-13)12-8-9-22(11-12)19(23)18-14-4-3-5-16(14)20-21-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: HTZWWHVBWQOZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,5-dimethoxyphenyl)pyrrolidine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,5-dimethoxyphenyl)pyrrolidine
• Synonyms: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3222795
• LogD (pH = 7.4): 2.3222833
• Log P: 2.3222835
• Molar Refractivity: 96.1919 cm^3
• Polarizability: 35.90026 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.86
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4