1-(2-aminoethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 506585
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C15H19N7O/c1-10-3-4-14-11(7-10)12(19-21(14)2)8-17-15(23)13-9-22(6-5-16)20-18-13/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,23)
• InChIKey: JDNBHXPHTUMGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(1,5-dimethylindazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.541793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5504315
• LogD (pH = 7.4): -1.7221262
• Log P: 0.3351514
• Molar Refractivity: 109.234 cm^3
• Polarizability: 33.502735 Å^3
• Polar Surface Area: 103.65 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: -0.06
• LOG S: -2.74
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5