2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 347617
• 分子式: C15H26ClN5O
• 平均质量: 327.85284
• 单一同位素质量: 327.18258816
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C15H26ClN5O/c1-4-13-12(15(16)19(3)18-13)10-20-6-8-21(9-7-20)11-14(22)17-5-2/h4-11H2,1-3H3,(H,17,22)
• InChIKey: JCGGGXIGJTXJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.469697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6241623
• LogD (pH = 7.4): 0.5145769
• Log P: 0.5921083
• 摩尔折射率: 101.1306 cm^3
• 极化性: 34.52925 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.45
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6