2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 447418
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-20(16(3)26)15(2)25(22-14)13-19(27)23(4)12-17-6-8-18(9-7-17)24-11-5-10-21-24/h5-11H,12-13H2,1-4H3
• InChIKey: QYHWUCKCMGJUFB-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-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2177896
• LogD (pH = 7.4): 1.218362
• Log P: 1.2183694
• 摩尔折射率: 115.7799 cm^3
• 极化性: 39.643467 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6