N-(2-methylpropyl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 552972
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2nccnc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1nccnc1)C
• InChI: InChI=1S/C17H23N7O2/c1-12(2)9-20-16(25)15-11-24(22-21-15)13-3-7-23(8-4-13)17(26)14-10-18-5-6-19-14/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,20,25)
• InChIKey: XXQABKKECSINSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21692032
• LogD (pH = 7.4): -0.21693806
• Log P: -0.21691974
• 摩尔折射率: 106.3727 cm^3
• 极化性: 35.67503 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.1
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5