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

• ChemBase ID: 449817
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17N5O3/c15-4-6-19-8-11(17-18-19)14(20)16-5-3-10-1-2-12-13(7-10)22-9-21-12/h1-2,7-8H,3-6,9,15H2,(H,16,20)
• InChIKey: BXCCFIMNUWUHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6801805
• LogD (pH = 7.4): -1.8520774
• Log P: 0.3197807
• Molar Refractivity: 90.0058 cm^3
• Polarizability: 30.04209 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.44
• LOG S: -2.35
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6