[(3-chloro-4,5-diethoxyphenyl)methyl]({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase ID: 725354
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1cc(c(c(c1)OCC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(CN(Cc2[nH]nc3c2CCC3)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-4-24-18-10-13(9-15(20)19(18)25-5-2)11-23(3)12-17-14-7-6-8-16(14)21-22-17/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)
• InChIKey: XQJLMBBKRYCCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4,5-diethoxyphenyl)methyl]({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC Traditional name: [(3-chloro-4,5-diethoxyphenyl)methyl]({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• Synonyms: (3-chloro-4,5-diethoxybenzyl)methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1802864
• LogD (pH = 7.4): 3.5838172
• Log P: 3.7472203
• Molar Refractivity: 102.464 cm^3
• Polarizability: 39.024952 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -3.98
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 8