1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 740730
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H20N6OS/c1-9(14-17-10-4-2-3-5-12(10)22-14)16-13(21)11-8-20(7-6-15)19-18-11/h8-9H,2-7,15H2,1H3,(H,16,21)
• InChIKey: AOUOSAJJXNNTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.594964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8330841
• LogD (pH = 7.4): -1.0044999
• Log P: 1.0627118
• Molar Refractivity: 95.5097 cm^3
• Polarizability: 31.835453 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.17
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5