2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 637650
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: CN(C(=O)CC1CCc2c1cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O/c1-13-17(14(2)21-20-13)10-11-22(3)19(23)12-16-9-8-15-6-4-5-7-18(15)16/h4-7,16H,8-12H2,1-3H3,(H,20,21)
• InChIKey: NIYSWMJEGDPYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6775436
• LogD (pH = 7.4): 2.680894
• Log P: 2.6809366
• 摩尔折射率: 94.166 cm^3
• 极化性: 35.387432 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5