N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 740284
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C15H21N7O/c1-3-13-17-14(19-20(13)2)18-15(23)22-10-8-21(9-11-22)12-4-6-16-7-5-12/h4-7H,3,8-11H2,1-2H3,(H,18,19,23)
• InChIKey: NKXRKGJIHWBZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.106125906
• LogD (pH = 7.4): 0.25441575
• Log P: 1.0890572
• 摩尔折射率: 100.8739 cm^3
• 极化性: 32.309486 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.9
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3