3-methyl-4-[3-(propan-2-yl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 627631
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)C(n1ncnc1)C
• Canonical SMILES: CC(c1nn(c(n1)C(n1cncn1)C)c1ccncc1C)C
• InChI: InChI=1S/C15H19N7/c1-10(2)14-19-15(12(4)21-9-17-8-18-21)22(20-14)13-5-6-16-7-11(13)3/h5-10,12H,1-4H3
• InChIKey: KQUPGNRPJUCCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-(propan-2-yl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 4-{3-isopropyl-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{3-isopropyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2989534
• LogD (pH = 7.4): 1.8486838
• Log P: 2.2919688
• 摩尔折射率: 96.8149 cm^3
• 极化性: 31.954424 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.8
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4