1-(2-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 663682
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C14H16N6OS/c1-19(14(21)11-8-20(7-6-15)18-17-11)9-13-16-10-4-2-3-5-12(10)22-13/h2-5,8H,6-7,9,15H2,1H3
• InChIKey: OCQAHRYVAAJSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1550922
• LogD (pH = 7.4): -1.3272973
• Log P: 0.8449545
• Molar Refractivity: 94.7783 cm^3
• Polarizability: 32.817936 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.47
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5