N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 701653
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(C(n1nccc1)CC)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CCC(C(=O)N(C1Cc2c(C1)cccc2)C)n1cccn1
• InChI: InChI=1S/C17H21N3O/c1-3-16(20-10-6-9-18-20)17(21)19(2)15-11-13-7-4-5-8-14(13)12-15/h4-10,15-16H,3,11-12H2,1-2H3
• InChIKey: XNQNWNKRPJYELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7234707
• LogD (pH = 7.4): 2.723574
• Log P: 2.7235754
• 摩尔折射率: 94.0269 cm^3
• 极化性: 31.938864 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.54
• LOG S: -3.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4