1-(2-aminoethyl)-N-(5-methyl-2-pentanamidophenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 635995
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nnn(c1)CCN)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1nnn(c1)CCN)C
• InChI: InChI=1S/C17H24N6O2/c1-3-4-5-16(24)19-13-7-6-12(2)10-14(13)20-17(25)15-11-23(9-8-18)22-21-15/h6-7,10-11H,3-5,8-9,18H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: NGGOOQZRIGNBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(5-methyl-2-pentanamidophenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(5-methyl-2-pentanamidophenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[5-methyl-2-(pentanoylamino)phenyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202616
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9581568
• LogD (pH = 7.4): -0.12990426
• Log P: 1.8611617
• Molar Refractivity: 110.1628 cm^3
• Polarizability: 36.199062 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.89
• LOG S: -2.47
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 8