N-(propan-2-yl)-1-{2-[1-(pyridin-2-ylmethyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 321469
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(nnn(c1)CCC1N(Cc2ncccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1Cc1ccccn1)C
• InChI: InChI=1S/C19H28N6O/c1-15(2)21-19(26)18-14-25(23-22-18)12-9-17-8-4-6-11-24(17)13-16-7-3-5-10-20-16/h3,5,7,10,14-15,17H,4,6,8-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: PIHIOLUDLLGWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-{2-[1-(pyridin-2-ylmethyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{2-[1-(pyridin-2-ylmethyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{2-[1-(2-pyridinylmethyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5501229
• LogD (pH = 7.4): 1.2013133
• Log P: 1.8307897
• Molar Refractivity: 112.7191 cm^3
• Polarizability: 38.774696 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -3.52
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6