3-ethyl-1-methyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 447267
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN1C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1cn(nc1C)CCN1CCN(CC1)C
• InChI: InChI=1S/C19H34N6O/c1-5-18-19(26)22(4)8-12-24(18)14-17-15-25(20-16(17)2)13-11-23-9-6-21(3)7-10-23/h15,18H,5-14H2,1-4H3
• InChIKey: OCSVWMRXSAXQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-ethyl-1-methyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl}methyl)piperazin-2-one
• 别名: 3-ethyl-1-methyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2535152
• LogD (pH = 7.4): -0.5764837
• Log P: 0.37779143
• 摩尔折射率: 116.9139 cm^3
• 极化性: 40.767334 Å^3
• 极化表面积: 47.85 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: 0.59
• LOG S: -2.34
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 6