1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 816597
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C17H26N4O2/c1-3-6-21-13-15(14(2)18-21)12-19-7-9-20(10-8-19)17(22)16-5-4-11-23-16/h3,13,16H,1,4-12H2,2H3
• InChIKey: LBTHMSJKUZEDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.92949
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11537412
• LogD (pH = 7.4): 0.6916622
• Log P: 0.7227688
• 摩尔折射率: 101.3193 cm^3
• 极化性: 34.567493 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.49
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5