6-{4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 432916
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: n1(c2ncc(C(=O)N3CCN(c4ncc(C#N)cc4)CC3)cc2)cnnc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H16N8O/c19-9-14-1-3-16(20-10-14)24-5-7-25(8-6-24)18(27)15-2-4-17(21-11-15)26-12-22-23-13-26/h1-4,10-13H,5-8H2
• InChIKey: CZWBWCSACPUMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-(4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperazin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.42100886
• LogD (pH = 7.4): 0.42184657
• Log P: 0.42185727
• 摩尔折射率: 111.6778 cm^3
• 极化性: 36.15291 Å^3
• 极化表面积: 103.83 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: 6
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.45
• 极化表面积: 103.83 Å^2
• 可自由旋转的化学键: 3