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

• ChemBase编号: 562862
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(c(cnn1CCC)C)NC(=O)Cn1ncc(c2nc(ncc2CCC)C)c1
• Canonical SMILES: CCCc1cnc(nc1c1cnn(c1)CC(=O)Nc1c(C)cnn1CCC)C
• InChI: InChI=1S/C20H27N7O/c1-5-7-16-10-21-15(4)24-19(16)17-11-22-26(12-17)13-18(28)25-20-14(3)9-23-27(20)8-6-2/h9-12H,5-8,13H2,1-4H3,(H,25,28)
• InChIKey: PQCBMMPUEVMXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5764265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9563165
• LogD (pH = 7.4): 2.9566371
• Log P: 2.9566414
• 摩尔折射率: 132.0899 cm^3
• 极化性: 42.006508 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8