1-(2-aminoethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 354218
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nnn(c1)CCN)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C14H21N7O/c1-11-3-4-13(18-9-11)16-6-2-7-17-14(22)12-10-21(8-5-15)20-19-12/h3-4,9-10H,2,5-8,15H2,1H3,(H,16,18)(H,17,22)
• InChIKey: HYVGBVFDZAHXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73321
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.3111567
• LogD (pH = 7.4): -2.4107955
• Log P: -0.09192186
• Molar Refractivity: 97.2173 cm^3
• Polarizability: 31.389378 Å^3
• Polar Surface Area: 110.75 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: -0.67
• LOG S: -2.15
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 8