N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(3-methoxypyrazin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 595492
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)Cn1ncc(c1)c1c(nccn1)OC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)Cn1ncc(c1)c1nccnc1OC)C
• InChI: InChI=1S/C18H23N7O2/c1-5-13-14(6-2)23-24(3)17(13)22-15(26)11-25-10-12(9-21-25)16-18(27-4)20-8-7-19-16/h7-10H,5-6,11H2,1-4H3,(H,22,26)
• InChIKey: YCKGAYTXLGYZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(3-methoxypyrazin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-2-[4-(3-methoxypyrazin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(3-methoxypyrazin-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.536647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6544912
• LogD (pH = 7.4): 1.6549492
• Log P: 1.6549553
• 摩尔折射率: 123.5677 cm^3
• 极化性: 39.094894 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.45
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7