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

• ChemBase编号: 386192
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1nc(c2ncnn2C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1ccc(n1)c1ncnn1C
• InChI: InChI=1S/C18H24N8O/c1-13-10-16(26(22-13)14-6-4-3-5-7-14)21-17(27)11-25-9-8-15(23-25)18-19-12-20-24(18)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,27)
• InChIKey: DFLTXYSCWATRNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.021299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9125516
• LogD (pH = 7.4): 1.9131354
• Log P: 1.9131439
• 摩尔折射率: 145.8928 cm^3
• 极化性: 38.41811 Å^3
• 极化表面积: 95.45 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: 2.13
• LOG S: -3.7
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5