2,5-dimethyl-3-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 746252
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H28N6/c1-5-6-24-16(4)17(12-20-24)13-22-7-9-23(10-8-22)18-15(3)19-11-14(2)21-18/h11-12H,5-10,13H2,1-4H3
• InChIKey: WWRHSISDFDZVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08221867
• LogD (pH = 7.4): 1.4389601
• Log P: 1.581487
• 摩尔折射率: 109.6577 cm^3
• 极化性: 36.815517 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.47
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5