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

• ChemBase编号: 636404
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC=C(c2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCC(=CC1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-16-20(14-25(2)24-16)23-21(28)15-26-10-8-17(9-11-26)18-12-22-27(13-18)19-6-4-3-5-7-19/h3-8,12-14H,9-11,15H2,1-2H3,(H,23,28)
• InChIKey: GWWWSJPILVXVFJ-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-phenyl-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-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.327388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.160304
• LogD (pH = 7.4): 1.8832557
• Log P: 1.907754
• 摩尔折射率: 123.6882 cm^3
• 极化性: 42.05098 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.66
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5