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

• ChemBase编号: 550746
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(N2CCN(CC2)CCCc2c(c(n[nH]2)C)C)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CCCc1[nH]nc(c1C)C)C
• InChI: InChI=1S/C18H28N6/c1-13-12-19-16(4)18(20-13)24-10-8-23(9-11-24)7-5-6-17-14(2)15(3)21-22-17/h12H,5-11H2,1-4H3,(H,21,22)
• InChIKey: SYDUANVPRLMQIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.458202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7249925
• LogD (pH = 7.4): 0.9995837
• Log P: 1.5210345
• 摩尔折射率: 99.0396 cm^3
• 极化性: 36.7418 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.43
• LOG S: -4.34
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5