2-[4-(1H-1,3-benzodiazol-6-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 839860
• 分子式: C21H18N8O
• 平均质量: 398.42062
• 单一同位素质量: 398.16035724
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cc2[nH]cnc2cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C21H18N8O/c1-14-8-20(29(27-14)19-4-2-3-7-22-19)26-21(30)12-28-11-16(10-25-28)15-5-6-17-18(9-15)24-13-23-17/h2-11,13H,12H2,1H3,(H,23,24)(H,26,30)
• InChIKey: JIARWPNJYKVNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,3-benzodiazol-6-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(3H-1,3-benzodiazol-5-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(1H-benzimidazol-6-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.943262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.609937
• LogD (pH = 7.4): 1.923279
• Log P: 1.9301394
• 摩尔折射率: 123.7331 cm^3
• 极化性: 44.153183 Å^3
• 极化表面积: 106.31 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: 2
• Log P: 2.48
• LOG S: -4.22
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 5