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

• ChemBase编号: 611191
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nnn(c1)C1CCN(c2nccnc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1nccnc1)CC
• InChI: InChI=1S/C16H23N7O/c1-3-21(4-2)16(24)14-12-23(20-19-14)13-5-9-22(10-6-13)15-11-17-7-8-18-15/h7-8,11-13H,3-6,9-10H2,1-2H3
• InChIKey: UTTQAJUAHDOUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(pyrazin-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(1-pyrazin-2-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49461442
• LogD (pH = 7.4): 0.49472627
• Log P: 0.4947277
• 摩尔折射率: 103.2647 cm^3
• 极化性: 33.852734 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.57
• LOG S: -2.42
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5