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

• ChemBase ID: 863748
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(nnn(c1)CCNCc1cc2c(OCO2)cc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1ccc2c(c1)OCO2)NCc1ccccn1
• InChI: InChI=1S/C19H20N6O3/c26-19(22-11-15-3-1-2-6-21-15)16-12-25(24-23-16)8-7-20-10-14-4-5-17-18(9-14)28-13-27-17/h1-6,9,12,20H,7-8,10-11,13H2,(H,22,26)
• InChIKey: JTPRDDGIIOIPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.578096
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8778667
• LogD (pH = 7.4): -0.2505641
• Log P: 1.0519725
• Molar Refractivity: 111.9589 cm^3
• Polarizability: 38.70471 Å^3
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.31
• LOG S: -3.3
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 8