3-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 549647
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1[nH]nc(c1)C1CC1)OC
• InChI: InChI=1S/C19H23N3O3/c1-24-14-5-6-18(25-2)15(9-14)13-7-8-22(11-13)19(23)17-10-16(20-21-17)12-3-4-12/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: AOGRCICEVHMTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9957043
• LogD (pH = 7.4): 1.9936382
• Log P: 1.9958215
• Molar Refractivity: 95.5194 cm^3
• Polarizability: 35.972626 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.27
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5