2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 659837
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1(c(cc(n1)C)CNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H21N3O/c1-12-9-15(20(2)19-12)11-18-17(21)10-14-8-7-13-5-3-4-6-16(13)14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: ZJVBDZWUAPYQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.516375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0118673
• LogD (pH = 7.4): 2.0127046
• Log P: 2.0127153
• 摩尔折射率: 94.4581 cm^3
• 极化性: 31.698568 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.85
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4