{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 855999
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(cnn1)CCC)CN(Cc1n(c2ccc(cc2)OC)ccn1)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1nccn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H24N6O/c1-4-10-23-14-20-21-18(23)13-22(2)12-17-19-9-11-24(17)15-5-7-16(25-3)8-6-15/h5-9,11,14H,4,10,12-13H2,1-3H3
• InChIKey: BSRSVVTYMQXEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0344967
• LogD (pH = 7.4): 1.4066064
• Log P: 1.4150265
• 摩尔折射率: 109.6192 cm^3
• 极化性: 37.947975 Å^3
• 极化表面积: 61.0 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: 3.04
• LOG S: -3.27
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8