2-oxo-6-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 501770
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2[nH]c(=O)c(cc2)C(=O)N)CC1
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N6O2/c20-17(26)15-6-5-14(21-19(15)27)12-24-10-7-13(8-11-24)18-23-22-16-4-2-1-3-9-25(16)18/h5-6,13H,1-4,7-12H2,(H2,20,26)(H,21,27)
• InChIKey: DGNOIGAXNCTFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.171059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.597793
• LogD (pH = 7.4): -0.94312435
• Log P: -0.56220204
• 摩尔折射率: 105.874 cm^3
• 极化性: 38.63918 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.42
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4