N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 706099
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C14H16N8O/c1-3-10-4-5-11(15-6-10)8-21(2)14(23)12-7-16-18-13(12)22-9-17-19-20-22/h4-7,9H,3,8H2,1-2H3,(H,16,18)
• InChIKey: RXHXPEPSOCJRBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.982866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7047171
• LogD (pH = 7.4): 0.7529124
• Log P: 0.75356674
• 摩尔折射率: 87.4413 cm^3
• 极化性: 30.698683 Å^3
• 极化表面积: 105.48 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: -0.9
• LOG S: -0.72
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5