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

• ChemBase编号: 724587
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: Cc1nn(cc1CN1CCNC(=O)C1CC(=O)OC)CC=C
• InChI: InChI=1S/C15H22N4O3/c1-4-6-19-10-12(11(2)17-19)9-18-7-5-16-15(21)13(18)8-14(20)22-3/h4,10,13H,1,5-9H2,2-3H3,(H,16,21)
• InChIKey: HXRRKNOGOHFHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.847303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31543964
• LogD (pH = 7.4): -0.004669338
• Log P: 0.0011608383
• 摩尔折射率: 93.3912 cm^3
• 极化性: 31.715008 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.98
• LOG S: -2.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7