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

• ChemBase编号: 437669
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c(cnn1CCC)C)NC(=O)Cn1ncc(c1)c1nccnc1C
• Canonical SMILES: CCCn1ncc(c1NC(=O)Cn1ncc(c1)c1nccnc1C)C
• InChI: InChI=1S/C17H21N7O/c1-4-7-24-17(12(2)8-21-24)22-15(25)11-23-10-14(9-20-23)16-13(3)18-5-6-19-16/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,25)
• InChIKey: DLAZPVDXEYZURT-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-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(4-methyl-2-propylpyrazol-3-yl)-2-[4-(3-methylpyrazin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-[4-(3-methylpyrazin-2-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): 0.9522884
• LogD (pH = 7.4): 0.9523933
• Log P: 0.9523949
• 摩尔折射率: 116.8357 cm^3
• 极化性: 36.560726 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.07
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6