3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 317879
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(N2CCN(Cc3n[nH]c(c3)C(C)(C)C)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N6/c1-13-11-19-14(2)17(20-13)24-8-6-23(7-9-24)12-15-10-16(22-21-15)18(3,4)5/h10-11H,6-9,12H2,1-5H3,(H,21,22)
• InChIKey: JAWHIDSXGXHQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3742126
• LogD (pH = 7.4): 1.9116737
• Log P: 1.9254487
• 摩尔折射率: 98.0406 cm^3
• 极化性: 36.89582 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.74
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4