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

• ChemBase编号: 499370
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c1(c2ncnn2C)nn(CC(=O)Nc2cc(nn2C)c2ncccc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ccc(n1)c1ncnn1C
• InChI: InChI=1S/C17H17N9O/c1-24-15(9-14(22-24)12-5-3-4-7-18-12)21-16(27)10-26-8-6-13(23-26)17-19-11-20-25(17)2/h3-9,11H,10H2,1-2H3,(H,21,27)
• InChIKey: ZRZQEGWPPSGXIN-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-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[3-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: N-(1-methyl-3-pyridin-2-yl-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: 12.960743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1837196
• LogD (pH = 7.4): 1.1837552
• Log P: 1.1837567
• 摩尔折射率: 142.5224 cm^3
• 极化性: 38.216843 Å^3
• 极化表面积: 108.34 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 5