{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 726949
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1cn(nc1)C)CCOC)C
• Canonical SMILES: COCCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H25N7O/c1-14-7-17(15(2)24(14)23-12-18-19-13-23)11-22(5-6-25-4)10-16-8-20-21(3)9-16/h7-9,12-13H,5-6,10-11H2,1-4H3
• InChIKey: NZSXEFXIQNYGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6273253
• LogD (pH = 7.4): -0.94029146
• Log P: -0.50407654
• 摩尔折射率: 114.6688 cm^3
• 极化性: 36.667526 Å^3
• 极化表面积: 65.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.37
• 极化表面积: 65.93 Å^2
• 可自由旋转的化学键: 8