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

• ChemBase编号: 651855
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1c2c(CC1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCc2c1cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-20(16(2)23(3)22-15)14-24(11-12-26-4)21(25)13-18-10-9-17-7-5-6-8-19(17)18/h5-8,18H,9-14H2,1-4H3
• InChIKey: BFFQUSGOQFCQOO-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-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-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): 2.4669044
• LogD (pH = 7.4): 2.4689498
• Log P: 2.468976
• 摩尔折射率: 115.6705 cm^3
• 极化性: 39.677517 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: 2.91
• LOG S: -4.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7