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

• ChemBase编号: 698701
• 分子式: C13H14N8O
• 平均质量: 298.30326
• 单一同位素质量: 298.12905711
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nnc(n1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1nnc(n1)C
• InChI: InChI=1S/C13H14N8O/c1-9-7-12(21(17-9)11-5-3-4-6-14-11)15-13(22)8-20-18-10(2)16-19-20/h3-7H,8H2,1-2H3,(H,15,22)
• InChIKey: UJILJKSAUANBGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5950165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9216007
• LogD (pH = 7.4): 0.921809
• Log P: 0.9218144
• 摩尔折射率: 92.5745 cm^3
• 极化性: 28.9767 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: 0.76
• LOG S: -2.33
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4