N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 462774
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1cncc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1cncc1
• InChI: InChI=1S/C15H21N5O/c1-12-9-14(17-15(21)10-19-8-7-16-11-19)20(18-12)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,17,21)
• InChIKey: SLXKSCMJFGZONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(imidazol-1-yl)acetamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.057068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9141403
• LogD (pH = 7.4): 1.3791481
• Log P: 1.4385288
• 摩尔折射率: 92.0338 cm^3
• 极化性: 30.440716 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.79
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4