3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-indazole

• ChemBase编号: 379524
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(c2n[nH]c3c2cccc3)n(nc(n1)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1n[nH]c2c1cccc2)c1ccnc(c1)C
• InChI: InChI=1S/C16H14N6/c1-10-9-12(7-8-17-10)22-16(18-11(2)21-22)15-13-5-3-4-6-14(13)19-20-15/h3-9H,1-2H3,(H,19,20)
• InChIKey: FKHFYSIKDJUSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-indazole
• IUPAC传统名: 3-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1H-indazole
• 别名: 3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.426196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1667318
• LogD (pH = 7.4): 2.0274577
• Log P: 2.644586
• 摩尔折射率: 95.3975 cm^3
• 极化性: 33.788048 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.89
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2