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

• ChemBase ID: 784108
• Molecular Formular: C17H22N10O
• Molecular Mass: 382.42298
• Monoisotopic Mass: 382.19780537
• SMILES: c1(nc([nH]n1)CNC(=O)c1nnn(c1)CCC1NCCCC1)c1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H22N10O/c28-17(14-11-27(26-23-14)8-4-12-3-1-2-5-19-12)21-10-15-22-16(25-24-15)13-9-18-6-7-20-13/h6-7,9,11-12,19H,1-5,8,10H2,(H,21,28)(H,22,24,25)
• InChIKey: NASZSEQUPGENQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243461
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.7653883
• LogD (pH = 7.4): -2.9427636
• Log P: -2.159648
• Molar Refractivity: 123.8499 cm^3
• Polarizability: 38.632347 Å^3
• Polar Surface Area: 139.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -0.81
• LOG S: -2.61
• Polar Surface Area: 139.19 Å^2
• Rotatable Bonds: 7