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

• ChemBase编号: 551428
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N(C)C)CC1)C(C)(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O/c1-16(2,3)20-11-14(10-17-20)13-6-8-19(9-7-13)12-15(21)18(4)5/h6,10-11H,7-9,12H2,1-5H3
• InChIKey: SUQSDRZFQXTGEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48383123
• LogD (pH = 7.4): 0.8259819
• Log P: 0.9506325
• 摩尔折射率: 97.8789 cm^3
• 极化性: 32.832207 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4