5-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase ID: 412716
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H24N4O3/c1-24-10-5-7-18(24)16-12-17(23-22-16)21(26)25-11-9-14(13-25)15-6-4-8-19(27-2)20(15)28-3/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,22,23)
• InChIKey: OAKIKYPWPPGSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.347678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3412213
• LogD (pH = 7.4): 2.3365402
• Log P: 2.3412921
• Molar Refractivity: 107.8259 cm^3
• Polarizability: 41.65309 Å^3
• Polar Surface Area: 72.38 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: 1.16
• LOG S: -2.96
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 5