1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase编号: 747825
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C1CCOCC1)Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-3-15-14(16(17)19(2)18-15)12-20-6-8-21(9-7-20)13-4-10-22-11-5-13/h13H,3-12H2,1-2H3
• InChIKey: CKEYFKYBFROLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6953915
• LogD (pH = 7.4): 0.021384269
• Log P: 1.3017696
• 摩尔折射率: 102.054 cm^3
• 极化性: 35.112823 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.81
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4