{[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 506858
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(ncn1)CN(Cc1ncccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1CN(Cc1ccccn1)C
• InChI: InChI=1S/C17H19N5O/c1-21(11-14-7-5-6-10-18-14)12-17-19-13-20-22(17)15-8-3-4-9-16(15)23-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: CBWBYUWTDLNQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6650251
• LogD (pH = 7.4): 1.8154086
• Log P: 1.8177092
• 摩尔折射率: 89.8602 cm^3
• 极化性: 34.79006 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -0.92
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6