N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2-[4-(pyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 569066
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(n(ncc1)Cc1c(OC)cccc1)NC(=O)Cn1ncc(c1)c1ncncc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)Cn1ncc(c1)c1ccncn1
• InChI: InChI=1S/C20H19N7O2/c1-29-18-5-3-2-4-15(18)12-27-19(7-9-23-27)25-20(28)13-26-11-16(10-24-26)17-6-8-21-14-22-17/h2-11,14H,12-13H2,1H3,(H,25,28)
• InChIKey: GRPQLZNADKFRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2-[4-(pyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-2-[4-(pyrimidin-4-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-2-(4-pyrimidin-4-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.022023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5067755
• LogD (pH = 7.4): 1.5069066
• Log P: 1.5069094
• 摩尔折射率: 129.9843 cm^3
• 极化性: 41.462055 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.13
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7