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

• ChemBase编号: 762983
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C16H22N6O/c1-12-15(10-21(3)19-12)18-16(23)11-22-6-4-13(5-7-22)14-8-17-20(2)9-14/h4,8-10H,5-7,11H2,1-3H3,(H,18,23)
• InChIKey: AEDNRLIVDPHDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.32739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5159685
• LogD (pH = 7.4): 0.22405127
• Log P: 0.24979547
• 摩尔折射率: 114.2299 cm^3
• 极化性: 33.5498 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 0.07
• LOG S: -2.86
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4