2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 654289
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)Nc1n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-18(14(3)24)13(2)22(21-12)11-17(25)20-16-9-10-19-23(16)15-7-5-4-6-8-15/h9-10,15H,4-8,11H2,1-3H3,(H,20,25)
• InChIKey: LXHHGEXMYSJHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-cyclohexylpyrazol-3-yl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.028362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5177974
• LogD (pH = 7.4): 1.5183833
• Log P: 1.5183917
• 摩尔折射率: 118.6382 cm^3
• 极化性: 35.95399 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.39
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5