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

• ChemBase编号: 730408
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1n(cc(c1)CCN(C(=O)CC1CCCCC1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CC1CCCCC1
• InChI: InChI=1S/C15H25N3O/c1-17(9-8-14-11-16-18(2)12-14)15(19)10-13-6-4-3-5-7-13/h11-13H,3-10H2,1-2H3
• InChIKey: OSFMVFDGJDKTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-cyclohexyl-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-cyclohexyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1600597
• LogD (pH = 7.4): 2.1601605
• Log P: 2.160162
• 摩尔折射率: 88.3076 cm^3
• 极化性: 29.630283 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.99
• LOG S: -2.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5