N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide

• ChemBase编号: 489265
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(NC(=O)c2cc(CN3CC4N(CC3)CCC4)ccc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1cccc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H26N6O/c1-2-25-19(20-14-21-25)22-18(26)16-6-3-5-15(11-16)12-23-9-10-24-8-4-7-17(24)13-23/h3,5-6,11,14,17H,2,4,7-10,12-13H2,1H3,(H,20,21,22,26)
• InChIKey: ZKKQGLKYHNTDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide
• IUPAC传统名: N-(2-ethyl-1,2,4-triazol-3-yl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.688313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3037232
• LogD (pH = 7.4): -0.08461676
• Log P: 2.10161
• 摩尔折射率: 115.6949 cm^3
• 极化性: 38.79443 Å^3
• 极化表面积: 66.29 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: 2.17
• LOG S: -3.64
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5