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

• ChemBase编号: 591920
• 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)CN1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C17H28N4O/c1-5-7-8-16-17(22)19(4)10-11-20(16)12-15-13-21(9-6-2)18-14(15)3/h6,13,16H,2,5,7-12H2,1,3-4H3
• InChIKey: LXWAMYMZULPTAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95363456
• LogD (pH = 7.4): 2.0612087
• Log P: 2.1324146
• 摩尔折射率: 101.2094 cm^3
• 极化性: 34.59747 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7