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

• ChemBase编号: 839892
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 375.15560621
• SMILES: c1(nn(nn1)CC(=O)Nc1nn(nc1)C)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1nnc(n1)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C18H17N9O/c1-12-17(14(8-9-19-12)13-6-4-3-5-7-13)18-22-25-27(24-18)11-16(28)21-15-10-20-26(2)23-15/h3-10H,11H2,1-2H3,(H,21,23,28)
• InChIKey: BLTKNFKWAXOQNP-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-(2-methyl-4-phenylpyridin-3-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-(2-methyl-4-phenylpyridin-3-yl)-1,2,3,4-tetrazol-2-yl]acetamide
• 别名: 2-[5-(2-methyl-4-phenyl-3-pyridinyl)-2H-tetrazol-2-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.8070135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.174046
• LogD (pH = 7.4): 2.2771294
• Log P: 2.2787948
• 摩尔折射率: 138.7144 cm^3
• 极化性: 39.641613 Å^3
• 极化表面积: 116.3 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: 0.84
• LOG S: -2.66
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 5