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

• ChemBase编号: 758847
• 分子式: C13H14N8
• 平均质量: 282.30386
• 单一同位素质量: 282.13414249
• SMILES: c1(c2nc(n[nH]2)N)nc(nn1c1cc(ncc1)C)C1CC1
• Canonical SMILES: Nc1n[nH]c(n1)c1nc(nn1c1ccnc(c1)C)C1CC1
• InChI: InChI=1S/C13H14N8/c1-7-6-9(4-5-15-7)21-12(11-17-13(14)19-18-11)16-10(20-21)8-2-3-8/h4-6,8H,2-3H2,1H3,(H3,14,17,18,19)
• InChIKey: ASNKFXMGLCAASM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.348078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.040201128
• LogD (pH = 7.4): 0.8496711
• Log P: 1.432186
• 摩尔折射率: 100.6269 cm^3
• 极化性: 28.79418 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.36
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 3