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

• ChemBase编号: 342798
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cn(nc1)C)CN(C(=O)CC1c2c(CC1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCc2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-21-13-15(12-20-21)14-22(9-10-24-2)19(23)11-17-8-7-16-5-3-4-6-18(16)17/h3-6,12-13,17H,7-11,14H2,1-2H3
• InChIKey: ILVSGIOAOXKHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.137964
• LogD (pH = 7.4): 2.1380436
• Log P: 2.1380446
• 摩尔折射率: 105.9293 cm^3
• 极化性: 36.153675 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7