3-(5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-pyrazole

• ChemBase ID: 698616
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ccc(o1)c1n[nH]cc1)OC
• InChI: InChI=1S/C20H23N3O3/c1-24-15-3-5-19(25-2)17(11-15)14-8-10-23(12-14)13-16-4-6-20(26-16)18-7-9-21-22-18/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: CWZLMXGFKUQHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-pyrazole
• Synonyms: 3-(5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-2-furyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29825506
• LogD (pH = 7.4): 1.3579013
• Log P: 2.8213818
• Molar Refractivity: 100.3547 cm^3
• Polarizability: 39.51842 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -3.12
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 6