N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 427673
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c2cc(C(=O)N(Cc3cn(nc3)C)CCOC)ccc2)cnnc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)n1cnnc1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20N6O2/c1-21-10-14(9-20-21)11-22(6-7-25-2)17(24)15-4-3-5-16(8-15)23-12-18-19-13-23/h3-5,8-10,12-13H,6-7,11H2,1-2H3
• InChIKey: ZMDWDIKBKZKWBW-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]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17909256
• LogD (pH = 7.4): 0.17930602
• Log P: 0.17930874
• 摩尔折射率: 117.6539 cm^3
• 极化性: 35.599796 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: -0.71
• LOG S: -2.39
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7