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

• ChemBase编号: 502379
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(nc(c(c1C)c1ccccc1)C)CC(=O)Nc1n(ncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1ccccc1)C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-16-22(18-9-5-3-6-10-18)17(2)26(25-16)15-21(28)24-20-13-14-23-27(20)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,28)
• InChIKey: HJCAVBIAJBDBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-phenyl-1H-pyrazol-1-yl)-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-4-phenylpyrazol-1-yl)-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-phenyl-1H-pyrazol-1-yl)-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.759479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4653716
• LogD (pH = 7.4): 3.4666395
• Log P: 3.4666574
• 摩尔折射率: 121.8157 cm^3
• 极化性: 43.199802 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: 3.51
• LOG S: -4.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5