2-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 633435
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(cn(nc1)C)CN(C(=O)CC1CCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H27N3O2/c1-18-12-15(11-17-18)13-19(8-9-21-2)16(20)10-14-6-4-3-5-7-14/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: IQWBFNOFYMTILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-cyclohexyl-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): 1.8244445
• LogD (pH = 7.4): 1.8245242
• Log P: 1.8245251
• 摩尔折射率: 94.5961 cm^3
• 极化性: 32.168636 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: 2.1
• LOG S: -3.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7