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

• ChemBase ID: 787149
• Molecular Formular: C21H22ClN5O3
• Molecular Mass: 427.88408
• Monoisotopic Mass: 427.14111727
• SMILES: c1(nnn(c1)CCNCc1c(cc2c(c1)OCO2)Cl)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1cc2OCOc2cc1Cl)NCCc1ccccc1
• InChI: InChI=1S/C21H22ClN5O3/c22-17-11-20-19(29-14-30-20)10-16(17)12-23-8-9-27-13-18(25-26-27)21(28)24-7-6-15-4-2-1-3-5-15/h1-5,10-11,13,23H,6-9,12,14H2,(H,24,28)
• InChIKey: IQEXXVPXVGHPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.63228375
• LogD (pH = 7.4): 2.365913
• Log P: 3.080879
• Molar Refractivity: 124.1978 cm^3
• Polarizability: 43.318134 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.84
• LOG S: -4.48
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 9