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

• ChemBase编号: 741023
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H28N8/c1-23-9-11-25(12-10-23)14-17-21-22-18(24(17)2)15-3-7-26(8-4-15)16-13-19-5-6-20-16/h5-6,13,15H,3-4,7-12,14H2,1-2H3
• InChIKey: BLKWAHYDDQKLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine
• 别名: 2-(4-{4-methyl-5-[(4-methylpiperazin-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.673932
• LogD (pH = 7.4): -0.93467814
• Log P: -0.36039355
• 摩尔折射率: 104.7107 cm^3
• 极化性: 38.743145 Å^3
• 极化表面积: 66.21 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.97
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4