2,2-dimethyl-1-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propan-1-one

• ChemBase编号: 640161
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-6-7-21-13-15(14(2)18-21)12-19-8-10-20(11-9-19)16(22)17(3,4)5/h6,13H,1,7-12H2,2-5H3
• InChIKey: MZJSSLGJKIHRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)propan-1-one
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1944759
• LogD (pH = 7.4): 2.0436475
• Log P: 2.078673
• 摩尔折射率: 101.282 cm^3
• 极化性: 34.597473 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5