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

• ChemBase编号: 693892
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1nc(c2nccnc2C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ccc(n1)c1nccnc1C
• InChI: InChI=1S/C19H18N8O/c1-13-19(22-9-8-20-13)15-6-10-27(25-15)12-18(28)23-17-11-16(24-26(17)2)14-5-3-4-7-21-14/h3-11H,12H2,1-2H3,(H,23,28)
• InChIKey: BDGAVNLYRYTNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1467053
• LogD (pH = 7.4): 1.1467454
• Log P: 1.1467471
• 摩尔折射率: 124.3852 cm^3
• 极化性: 41.17653 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5