2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine

• ChemBase编号: 755127
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cnccn1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N8/c1-13-19-7-10-25(13)12-16-21-22-17(23(16)2)14-3-8-24(9-4-14)15-11-18-5-6-20-15/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3
• InChIKey: YAYMGYPKBJFXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine
• 别名: 2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2021412
• LogD (pH = 7.4): -0.4184803
• Log P: -0.19616602
• 摩尔折射率: 97.0227 cm^3
• 极化性: 35.322754 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.96
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4