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

• ChemBase编号: 715365
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(N(CC1)C(C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(C(C1)C)C(C)C)C
• InChI: InChI=1S/C16H28N4/c1-6-7-19-12-16(15(5)17-19)11-18-8-9-20(13(2)3)14(4)10-18/h6,12-14H,1,7-11H2,2-5H3
• InChIKey: XPMCEEPKJBWQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8900063
• LogD (pH = 7.4): 0.7597113
• Log P: 2.2422001
• 摩尔折射率: 96.8946 cm^3
• 极化性: 33.09517 Å^3
• 极化表面积: 24.3 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: 1.53
• LOG S: -1.51
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5