4-[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 543965
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: n1c(nn(c1c1cc(ncc1)NC)CCCC)Cn1ncnc1
• Canonical SMILES: CCCCn1nc(nc1c1ccnc(c1)NC)Cn1cncn1
• InChI: InChI=1S/C15H20N8/c1-3-4-7-23-15(12-5-6-18-13(8-12)16-2)20-14(21-23)9-22-11-17-10-19-22/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,18)
• InChIKey: KOKAGVIVZNSVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-methylpyridin-2-amine
• 别名: 4-[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4747288
• LogD (pH = 7.4): 1.7158207
• Log P: 1.7200185
• 摩尔折射率: 123.6619 cm^3
• 极化性: 33.179947 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.12
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7