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

• ChemBase编号: 583313
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)C1CCN(c2nccnc2C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1nccnc1C)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)10-20-17(25)15-11-24(22-21-15)14-4-8-23(9-5-14)16-13(3)18-6-7-19-16/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,20,25)
• InChIKey: VWNORZZMTSYUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-[1-(3-methylpyrazin-2-yl)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): 0.93292314
• LogD (pH = 7.4): 0.9330884
• Log P: 0.9331091
• 摩尔折射率: 107.2065 cm^3
• 极化性: 35.61266 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5