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

• ChemBase编号: 649169
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)Cn1nc(c2nccnc2C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)Cn1ccc(n1)c1nccnc1C
• InChI: InChI=1S/C17H21N7O/c1-11(2)14-9-15(23(4)21-14)20-16(25)10-24-8-5-13(22-24)17-12(3)18-6-7-19-17/h5-9,11H,10H2,1-4H3,(H,20,25)
• InChIKey: XMNJPJYBCWCVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.057406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.319958
• LogD (pH = 7.4): 1.3203795
• Log P: 1.3203858
• 摩尔折射率: 115.9428 cm^3
• 极化性: 36.56053 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: 1.19
• LOG S: -2.69
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5