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

• ChemBase编号: 637050
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C20H19N7O/c1-14-9-16(6-8-21-14)17-11-23-26(12-17)13-20(28)24-19-10-15(2)25-27(19)18-5-3-4-7-22-18/h3-12H,13H2,1-2H3,(H,24,28)
• InChIKey: IXAPSWOFLHWTKM-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-(2-methylpyridin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(2-methylpyridin-4-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-[4-(2-methylpyridin-4-yl)-1H-pyrazol-1-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): 1.4117556
• LogD (pH = 7.4): 1.5553699
• Log P: 1.5575789
• 摩尔折射率: 117.2572 cm^3
• 极化性: 40.69749 Å^3
• 极化表面积: 90.52 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: 2.26
• LOG S: -3.85
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5