2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 419655
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H22ClN5O/c1-9(2)11(4)21-13(6-7-17-21)18-14(22)8-20-12(5)15(16)10(3)19-20/h6-7,9,11H,8H2,1-5H3,(H,18,22)
• InChIKey: MTDSUDXSBLGAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.030683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4258745
• LogD (pH = 7.4): 2.426389
• Log P: 2.4263966
• 摩尔折射率: 110.189 cm^3
• 极化性: 33.011692 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.1
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5