N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 321732
• 分子式: C14H18N6O4S
• 平均质量: 366.39552
• 单一同位素质量: 366.11102409
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H18N6O4S/c1-25(22,23)20-4-5-24-12(8-20)7-16-14(21)11-2-3-15-13(6-11)19-9-17-18-10-19/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,16,21)
• InChIKey: VKBWUFWOVUYADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.518125
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1914275
• LogD (pH = 7.4): -2.1911
• Log P: -2.1910956
• 摩尔折射率: 100.9903 cm^3
• 极化性: 34.31623 Å^3
• 极化表面积: 119.31 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: 7
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.45
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 4