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

• ChemBase编号: 710206
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(nn(nn1)CC(=O)Nc1n(nc(c1)C)C)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1nnc(n1)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H20N8O/c1-13-11-17(27(3)24-13)22-18(29)12-28-25-20(23-26-28)19-14(2)21-10-9-16(19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,29)
• InChIKey: TZQFGOVYCHXAMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.027187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2394686
• LogD (pH = 7.4): 2.3433745
• Log P: 2.344885
• 摩尔折射率: 143.3171 cm^3
• 极化性: 42.285946 Å^3
• 极化表面积: 103.41 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: 1.41
• LOG S: -3.24
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5