1-{2-[2-(2H-1,3-benzodioxol-5-yl)acetamido]ethyl}-N-benzyl-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 852946
• Molecular Formular: C22H23N5O4
• Molecular Mass: 421.44912
• Monoisotopic Mass: 421.17500424
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc2c(OCO2)cc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23N5O4/c1-26(13-16-5-3-2-4-6-16)22(29)18-14-27(25-24-18)10-9-23-21(28)12-17-7-8-19-20(11-17)31-15-30-19/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,23,28)
• InChIKey: CRBOQBYNWDCNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.757531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9079819
• LogD (pH = 7.4): 1.907982
• Log P: 1.907982
• Molar Refractivity: 124.3132 cm^3
• Polarizability: 43.051205 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.95
• LOG S: -3.92
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8