N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 618135
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCN(C)C)[nH]nnc1
• Canonical SMILES: CN(CCN(C(=O)c1cnn[nH]1)Cc1sccc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-10-4-7-20-12(10)9-18(6-5-17(2)3)13(19)11-8-14-16-15-11/h4,7-8H,5-6,9H2,1-3H3,(H,14,15,16)
• InChIKey: QNPWJBXWVLEJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1233187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2398367
• LogD (pH = 7.4): -0.55926883
• Log P: -0.60415596
• Molar Refractivity: 81.4145 cm^3
• Polarizability: 29.879452 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.95
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6