{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 554921
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1cnccc1)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H22N4O2/c1-23(12-14-5-4-8-20-10-14)13-15-11-21-22-19(15)17-7-6-16(24-2)9-18(17)25-3/h4-11H,12-13H2,1-3H3,(H,21,22)
• InChIKey: ZQLBQTKVTNKNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.021549638
• LogD (pH = 7.4): 1.7426451
• Log P: 2.4433603
• Molar Refractivity: 98.4344 cm^3
• Polarizability: 38.87757 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -2.0
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5