1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 472248
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCCc1c[nH]nc1)OC
• InChI: InChI=1S/C19H25N3O3/c1-24-16-6-7-18(25-2)17(10-16)15-8-9-22(13-15)19(23)5-3-4-14-11-20-21-12-14/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,20,21)
• InChIKey: XBGZRKFRGNUDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 4-{4-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0338128
• LogD (pH = 7.4): 2.0339549
• Log P: 2.0339568
• Molar Refractivity: 96.9046 cm^3
• Polarizability: 36.979702 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.73
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7