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

• ChemBase编号: 840685
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nn(nn1)CC(=O)Nc1nn(nc1)C)C1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1nnc(n1)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C17H20N8O2/c1-24-18-11-14(21-24)19-15(26)12-25-22-16(20-23-25)17(7-9-27-10-8-17)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H,19,21,26)
• InChIKey: CBBDKSYUUBQVBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.807015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8628516
• LogD (pH = 7.4): 1.8626896
• Log P: 1.8628538
• 摩尔折射率: 134.198 cm^3
• 极化性: 36.312412 Å^3
• 极化表面积: 112.64 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.46
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5