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

• ChemBase编号: 335385
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C20H19N7O2/c1-26-18(10-17(25-26)16-7-3-4-8-21-16)24-19(28)13-27-12-14(11-23-27)15-6-5-9-22-20(15)29-2/h3-12H,13H2,1-2H3,(H,24,28)
• InChIKey: PUTDOAHTHSJCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8975997
• LogD (pH = 7.4): 1.8981271
• Log P: 1.898135
• 摩尔折射率: 129.4713 cm^3
• 极化性: 42.8208 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: 1.58
• LOG S: -3.39
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6