N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 651847
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C16H18N6O2/c1-12-14(19-24-18-12)10-21(2)16(23)15-11-22(20-17-15)9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
• InChIKey: QPNPWZQNCJKVNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2433674
• LogD (pH = 7.4): 1.2433676
• Log P: 1.2433676
• 摩尔折射率: 100.2383 cm^3
• 极化性: 32.441757 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.7
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6