2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 647943
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1n(cc(c1)CNC(=O)CC1c2c(CC1)cccc2)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-2-9-21-13-14(12-20-21)11-19-18(22)10-16-8-7-15-5-3-4-6-17(15)16/h3-6,12-13,16H,2,7-11H2,1H3,(H,19,22)
• InChIKey: JWMXIAISNIUZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-propylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.610101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8405993
• LogD (pH = 7.4): 2.8406734
• Log P: 2.8406744
• 摩尔折射率: 99.2617 cm^3
• 极化性: 33.6214 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6