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

• ChemBase编号: 648599
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(c2ncnn2C)nn(CC(=O)Nc2n(ncc2)C2CCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1ccc(n1)c1ncnn1C
• InChI: InChI=1S/C17H22N8O/c1-23-17(18-12-20-23)14-8-10-24(22-14)11-16(26)21-15-7-9-19-25(15)13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,21,26)
• InChIKey: NCUBYSYVBOJAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-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-cyclohexylpyrazol-3-yl)-2-[3-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-cyclohexyl-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: 13.030843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.781691
• LogD (pH = 7.4): 1.7817717
• Log P: 1.7817737
• 摩尔折射率: 141.3013 cm^3
• 极化性: 36.660942 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: 1.86
• LOG S: -3.37
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5