N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 428919
• 分子式: C15H14N10O
• 平均质量: 350.33806
• 单一同位素质量: 350.13520512
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cnc(n2cnnc2)cc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C15H14N10O/c1-23-19-6-13(22-23)21-15(26)8-25-7-12(5-20-25)11-2-3-14(16-4-11)24-9-17-18-10-24/h2-7,9-10H,8H2,1H3,(H,21,22,26)
• InChIKey: AZZRPBIKDUYNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.51584995
• LogD (pH = 7.4): -0.51345485
• Log P: -0.5132682
• 摩尔折射率: 128.9262 cm^3
• 极化性: 34.92777 Å^3
• 极化表面积: 121.23 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: 7
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.86
• 极化表面积: 121.23 Å^2
• 可自由旋转的化学键: 5