N-(3,5-dimethoxyphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 537723
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)Nc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(NC(=O)CN2CCC(=CC2)c2cnn(c2)C)cc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-22-12-15(11-20-22)14-4-6-23(7-5-14)13-19(24)21-16-8-17(25-2)10-18(9-16)26-3/h4,8-12H,5-7,13H2,1-3H3,(H,21,24)
• InChIKey: XZJULCHOERFAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.830996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46987778
• LogD (pH = 7.4): 1.3382552
• Log P: 1.3752227
• 摩尔折射率: 113.6614 cm^3
• 极化性: 38.249733 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.53
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6