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

• ChemBase编号: 842440
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(c(c1)CCC)c1cnccc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: CCCc1cn(nc1c1cccnc1)CC(=O)Nc1ccnn1C
• InChI: InChI=1S/C17H20N6O/c1-3-5-14-11-23(21-17(14)13-6-4-8-18-10-13)12-16(24)20-15-7-9-19-22(15)2/h4,6-11H,3,5,12H2,1-2H3,(H,20,24)
• InChIKey: WOVSWCZVHRFTPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0303376
• LogD (pH = 7.4): 2.0482688
• Log P: 2.048504
• 摩尔折射率: 114.3305 cm^3
• 极化性: 35.679283 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6