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

• ChemBase编号: 595213
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c2cn(nc2)C)c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1cnn(c1)C
• InChI: InChI=1S/C18H18N8O/c1-13-7-17(26(23-13)16-5-3-4-6-19-16)22-18(27)12-25-11-15(9-21-25)14-8-20-24(2)10-14/h3-11H,12H2,1-2H3,(H,22,27)
• InChIKey: JDCLIMNCANKIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(1-methylpyrazol-4-yl)pyrazol-1-yl]acetamide
• 别名: 2-(1'-methyl-1H,1'H-4,4'-bipyrazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0714332
• LogD (pH = 7.4): 1.071735
• Log P: 1.0717413
• 摩尔折射率: 123.726 cm^3
• 极化性: 38.410255 Å^3
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.95
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5