2-[4-(6-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 707092
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C20H19N7O2/c1-14-9-18(27(25-14)17-5-3-4-8-21-17)24-19(28)13-26-12-16(11-23-26)15-6-7-20(29-2)22-10-15/h3-12H,13H2,1-2H3,(H,24,28)
• InChIKey: YIWHMELOCDDYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(6-methoxypyridin-3-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(6-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8624743
• LogD (pH = 7.4): 1.8629861
• Log P: 1.862995
• 摩尔折射率: 119.4424 cm^3
• 极化性: 41.4575 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.24
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6