N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-2-[3-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 364236
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)Cn1nc(c2nccnc2C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1C)C)Cn1ccc(n1)c1nccnc1C
• InChI: InChI=1S/C21H21N7O/c1-14-6-4-5-7-18(14)28-19(12-15(2)25-28)24-20(29)13-27-11-8-17(26-27)21-16(3)22-9-10-23-21/h4-12H,13H2,1-3H3,(H,24,29)
• InChIKey: YEZXNHPTIUPCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-2-[3-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-[3-(3-methylpyrazin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-2-[3-(3-methyl-2-pyrazinyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.751216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2479641
• LogD (pH = 7.4): 2.248238
• Log P: 2.2482436
• 摩尔折射率: 121.2409 cm^3
• 极化性: 43.15213 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: 2.7
• LOG S: -4.33
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5