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

• ChemBase编号: 567200
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)NCc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: O=C(CN1CCC(=CC1)c1cnn(c1)C)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H25N5O2/c1-15(26)23-19-5-3-16(4-6-19)11-21-20(27)14-25-9-7-17(8-10-25)18-12-22-24(2)13-18/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,27)(H,23,26)
• InChIKey: FKKSYEBVLUCUES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55618787
• LogD (pH = 7.4): 0.5618906
• Log P: 0.6351803
• 摩尔折射率: 118.6522 cm^3
• 极化性: 39.939014 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6