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

• ChemBase编号: 313835
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cnccn1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N8O/c1-13-20-7-10-26(13)12-16-22-23-17(24(16)2)14-3-8-25(9-4-14)18(27)15-11-19-5-6-21-15/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3
• InChIKey: QGRDLMWPPKQQCG-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}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)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)carbonyl]pyrazine

理论计算性质

JChem

• Log P: -1.2148247
• 摩尔折射率: 100.7804 cm^3
• 极化性: 37.134026 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2199185
• LogD (pH = 7.4): -1.4371277

Provided by Chembridge

• Log P: -1.42
• LOG S: -1.97
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0