2-[4-(1-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 405404
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(cn(nc1)CCCC)C1=CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CCCCn1ncc(c1)C1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-5-8-20-12-15(11-17-20)14-6-9-19(10-7-14)13-16(21)18(2)3/h6,11-12H,4-5,7-10,13H2,1-3H3
• InChIKey: NYVYGIKTHNKSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(1-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[4-(1-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21703728
• LogD (pH = 7.4): 1.0950984
• Log P: 1.2205719
• 摩尔折射率: 97.9469 cm^3
• 极化性: 32.83251 Å^3
• 极化表面积: 41.37 Å^2