{[4-ethyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 835193
• 分子式: C13H25N5
• 平均质量: 251.3711
• 单一同位素质量: 251.21099583
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C)CN(C)C
• InChI: InChI=1S/C13H25N5/c1-5-18-12(10-16(2)3)14-15-13(18)11-6-8-17(4)9-7-11/h11H,5-10H2,1-4H3
• InChIKey: NGDJTWJKMWKYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[4-ethyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8417594
• LogD (pH = 7.4): -1.071492
• Log P: 0.09906193
• 摩尔折射率: 76.911 cm^3
• 极化性: 28.68187 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.68
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4