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

• ChemBase ID: 831680
• Molecular Formular: C23H23ClN6O2
• Molecular Mass: 450.92072
• Monoisotopic Mass: 450.15710169
• SMILES: c1(nnn(c1)CCN(Cc1oc(c2c(Cl)cccc2)cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1ccc(o1)c1ccccc1Cl)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H23ClN6O2/c1-29(15-18-6-7-22(32-18)19-4-2-3-5-20(19)24)12-13-30-16-21(27-28-30)23(31)26-14-17-8-10-25-11-9-17/h2-11,16H,12-15H2,1H3,(H,26,31)
• InChIKey: IJLAUWXCYLWIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.667143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37646893
• LogD (pH = 7.4): 2.2496204
• Log P: 2.9618328
• Molar Refractivity: 134.2183 cm^3
• Polarizability: 47.737473 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.14
• LOG S: -5.12
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 9