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

• ChemBase编号: 841502
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)Nc1n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H23N5O3/c1-13-20(15(3)26)14(2)24(23-13)12-19(27)22-18-9-10-21-25(18)11-16-7-5-6-8-17(16)28-4/h5-10H,11-12H2,1-4H3,(H,22,27)
• InChIKey: DLGJDNBVNNDUOB-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-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.019588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2853308
• LogD (pH = 7.4): 1.2859145
• Log P: 1.285923
• 摩尔折射率: 128.6998 cm^3
• 极化性: 39.586014 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.62
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7