methyl 2-(3-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 526600
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: CC1N(Cc2cn(nc2C)CC=C)CCN(C1=O)CC(=O)OC
• InChI: InChI=1S/C16H24N4O3/c1-5-6-20-10-14(12(2)17-20)9-18-7-8-19(11-15(21)23-4)16(22)13(18)3/h5,10,13H,1,6-9,11H2,2-4H3
• InChIKey: LLZPXDHGLNRIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(3-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate
• 别名: methyl {4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-oxopiperazin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12030731
• LogD (pH = 7.4): 0.3342718
• Log P: 0.34463212
• 摩尔折射率: 98.3371 cm^3
• 极化性: 33.549385 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.43
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7