3-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 660710
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-12(23)16-10-17(22-21-16)18(24)20-19(2,3)11-13-8-14-6-4-5-7-15(14)9-13/h4-7,10,13H,8-9,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: XYEFFAARRAJDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.860603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7049713
• LogD (pH = 7.4): 2.5813477
• Log P: 2.7068143
• 摩尔折射率: 94.442 cm^3
• 极化性: 35.325855 Å^3
• 极化表面积: 74.85 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.14
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5