2,5-dimethyl-3-(4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine

• ChemBase编号: 549817
• 分子式: C20H30N8O
• 平均质量: 398.5052
• 单一同位素质量: 398.25425762
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H30N8O/c1-16-14-21-17(2)19(22-16)26-9-11-27(12-10-26)20(29)18-15-28(24-23-18)13-8-25-6-4-3-5-7-25/h14-15H,3-13H2,1-2H3
• InChIKey: RGWNHLFDPIRFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-[4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1-piperazinyl]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2101479
• LogD (pH = 7.4): -0.47506922
• Log P: 0.73317623
• 摩尔折射率: 123.7106 cm^3
• 极化性: 41.85257 Å^3
• 极化表面积: 83.28 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: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.14
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5