N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 633959
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20N6O2/c1-21-11-14(10-18-21)12-22(8-9-25-2)17(24)16-13-23(20-19-16)15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: UIKCPZHBMTWQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-phenyl-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): 1.4673085
• LogD (pH = 7.4): 1.4673879
• Log P: 1.4673889
• 摩尔折射率: 105.836 cm^3
• 极化性: 35.60383 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.8
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7