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

• ChemBase编号: 833713
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(ncn1)CC1CCCCC1)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1ncnn1CC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N5/c1-21(11-16-7-9-18-10-8-16)13-17-19-14-20-22(17)12-15-5-3-2-4-6-15/h7-10,14-15H,2-6,11-13H2,1H3
• InChIKey: MMWBIDSPSWEHAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8225864
• LogD (pH = 7.4): 2.3374813
• Log P: 2.3502333
• 摩尔折射率: 100.2059 cm^3
• 极化性: 34.078163 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6