2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 533746
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-27-19-11-15(12-20(28-2)22(19)29-3)21-16(13-24-25-21)14-26-10-6-8-18(26)17-7-4-5-9-23-17/h4-5,7,9,11-13,18H,6,8,10,14H2,1-3H3,(H,24,25)
• InChIKey: DVTQJPGINQRRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443582
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.89816976
• LogD (pH = 7.4): 2.5723047
• Log P: 2.9849148
• Molar Refractivity: 111.6617 cm^3
• Polarizability: 44.337574 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -2.98
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4