1-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 606927
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C15H21N5O3S/c1-3-13(11-4-6-12(7-5-11)24(2,22)23)17-15(21)14-10-20(9-8-16)19-18-14/h4-7,10,13H,3,8-9,16H2,1-2H3,(H,17,21)
• InChIKey: IBCDFNBQYQBWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.758157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8126714
• LogD (pH = 7.4): -1.9845917
• Log P: 0.187292
• Molar Refractivity: 102.4303 cm^3
• Polarizability: 35.384933 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.07
• LOG S: -2.16
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 7