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

• ChemBase编号: 439354
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c1(c2ncnn2C)nn(CC(=O)Nc2cc(nn2C)C(C)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)Cn1ccc(n1)c1ncnn1C
• InChI: InChI=1S/C15H20N8O/c1-10(2)12-7-13(21(3)19-12)18-14(24)8-23-6-5-11(20-23)15-16-9-17-22(15)4/h5-7,9-10H,8H2,1-4H3,(H,18,24)
• InChIKey: RGFSJCKCJJZCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(5-isopropyl-2-methylpyrazol-3-yl)-2-[3-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-isopropyl-1-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: 13.057406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3569723
• LogD (pH = 7.4): 1.3573892
• Log P: 1.3573954
• 摩尔折射率: 134.08 cm^3
• 极化性: 33.632633 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: 1.02
• LOG S: -2.47
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5