1-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 749400
• Molecular Formular: C20H21ClN6O3
• Molecular Mass: 428.87214
• Monoisotopic Mass: 428.13636624
• SMILES: c1(nnn(c1)CCN(Cc1c(cc2c(c1)OCO2)Cl)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H21ClN6O3/c1-26(11-15-8-18-19(9-16(15)21)30-13-29-18)6-7-27-12-17(24-25-27)20(28)23-10-14-2-4-22-5-3-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,23,28)
• InChIKey: AOKDPQYCHFMHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[[(6-chloro-1,3-benzodioxol-5-yl)methyl](methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66705
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.44562897
• LogD (pH = 7.4): 1.839468
• Log P: 1.9575932
• Molar Refractivity: 122.5806 cm^3
• Polarizability: 42.450188 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.74
• LOG S: -3.15
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8