1-(2-aminoethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 475501
• Molecular Formular: C14H17N9O
• Molecular Mass: 327.34448
• Monoisotopic Mass: 327.15560621
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H17N9O/c15-4-7-23-9-11(19-22-23)14(24)17-6-3-12-18-13(21-20-12)10-2-1-5-16-8-10/h1-2,5,8-9H,3-4,6-7,15H2,(H,17,24)(H,18,20,21)
• InChIKey: ONFDLHAGIYEOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.975616
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.8461816
• LogD (pH = 7.4): -2.7361014
• Log P: -2.1431193
• Molar Refractivity: 109.626 cm^3
• Polarizability: 32.866875 Å^3
• Polar Surface Area: 140.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.59
• LOG S: -1.54
• Polar Surface Area: 140.29 Å^2
• Rotatable Bonds: 7