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

• ChemBase ID: 686293
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2ncccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)c1ccccn1)C
• InChI: InChI=1S/C19H26N6O2/c1-14(2)21-18(26)17-13-24(23-22-17)12-9-15-7-4-6-11-25(15)19(27)16-8-3-5-10-20-16/h3,5,8,10,13-15H,4,6-7,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: QXCLCYMPQWRWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4917481
• LogD (pH = 7.4): 1.49175
• Log P: 1.4917638
• Molar Refractivity: 113.1984 cm^3
• Polarizability: 38.3638 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -4.68
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5