2-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-5-methylpyrazine

• ChemBase编号: 557820
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nn1CCCC)CC1CCN(CC1)C)c1ncc(nc1)C
• Canonical SMILES: CCCCn1nc(nc1c1cnc(cn1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C18H28N6/c1-4-5-8-24-18(16-13-19-14(2)12-20-16)21-17(22-24)11-15-6-9-23(3)10-7-15/h12-13,15H,4-11H2,1-3H3
• InChIKey: MEHYAKHGAIAIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-5-methylpyrazine
• IUPAC传统名: 2-{2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}-5-methylpyrazine
• 别名: 2-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97607946
• LogD (pH = 7.4): 0.71237975
• Log P: 2.2357318
• 摩尔折射率: 117.9422 cm^3
• 极化性: 37.40587 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.23
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6