2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 387228
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C11H16N4O/c1-14-7-10(6-13-14)9-2-4-15(5-3-9)8-11(12)16/h2,6-7H,3-5,8H2,1H3,(H2,12,16)
• InChIKey: WBPDKXAZIISTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: 2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: 2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.698074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6455597
• LogD (pH = 7.4): -0.6093135
• Log P: -0.55067927
• 摩尔折射率: 74.2799 cm^3
• 极化性: 23.63001 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.85
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3