2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(2-methoxyphenyl)acetamide

• ChemBase编号: 588888
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2c(OC)cccc2)CC1)C(C)(C)C
• Canonical SMILES: COc1ccccc1NC(=O)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2,3)25-14-17(13-22-25)16-9-11-24(12-10-16)15-20(26)23-18-7-5-6-8-19(18)27-4/h5-9,13-14H,10-12,15H2,1-4H3,(H,23,26)
• InChIKey: QKJMXFHLQWGQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(2-methoxyphenyl)acetamide
• IUPAC传统名: 2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methoxyphenyl)acetamide
• 别名: 2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.013206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7580715
• LogD (pH = 7.4): 2.5564735
• Log P: 2.5868537
• 摩尔折射率: 121.0038 cm^3
• 极化性: 41.251724 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6