N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 482096
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N6O3/c25-18(20-4-3-14-1-2-16-17(11-14)27-13-26-16)15-12-24(22-21-15)10-9-23-7-5-19-6-8-23/h1-2,11-12,19H,3-10,13H2,(H,20,25)
• InChIKey: RPKIOJKZZCNHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727319
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.547197
• LogD (pH = 7.4): -1.2246869
• Log P: 0.5994807
• Molar Refractivity: 110.8305 cm^3
• Polarizability: 38.18213 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.04
• LOG S: -3.26
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 7