(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one

• ChemBase编号: 654105
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)/C=C/c1cnn(c1)C)c1ccccc1C
• InChI: InChI=1S/C19H24N4O/c1-15-6-4-5-7-18(15)22-10-11-23(16(2)13-22)19(24)9-8-17-12-20-21(3)14-17/h4-9,12,14,16H,10-11,13H2,1-3H3/b9-8+
• InChIKey: VHWCKMHGVDVUIK-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• 别名: 2-methyl-4-(2-methylphenyl)-1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8640664
• LogD (pH = 7.4): 2.8724837
• Log P: 2.872592
• 摩尔折射率: 109.5875 cm^3
• 极化性: 36.44091 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3