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

• ChemBase编号: 586683
• 分子式: C13H14N8O
• 平均质量: 298.30326
• 单一同位素质量: 298.12905711
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1nnc(n1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1nnc(n1)C
• InChI: InChI=1S/C13H14N8O/c1-9-16-19-21(17-9)8-13(22)15-12-7-11(18-20(12)2)10-5-3-4-6-14-10/h3-7H,8H2,1-2H3,(H,15,22)
• InChIKey: ONPHMOUZNFNWIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87428975
• LogD (pH = 7.4): 0.8743145
• Log P: 0.87431604
• 摩尔折射率: 102.6034 cm^3
• 极化性: 30.277662 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.96
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4