1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 510570
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H22N8O2/c1-11(2)19-17(27)16-10-26(24-22-16)13-5-7-25(8-6-13)18(28)12-3-4-14-15(9-12)21-23-20-14/h3-4,9-11,13H,5-8H2,1-2H3,(H,19,27)(H,20,21,23)
• InChIKey: RTQWMLFPPNZAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.68885887
• LogD (pH = 7.4): 0.62841374
• Log P: 0.68969095
• Molar Refractivity: 114.4818 cm^3
• Polarizability: 39.02106 Å^3
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.79
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 4