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

• ChemBase编号: 828028
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nn(c2c1cccc2)CC)Cn1nnc(c1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C19H20N6/c1-3-14-9-10-16(20-11-14)18-13-24(23-21-18)12-17-15-7-5-6-8-19(15)25(4-2)22-17/h5-11,13H,3-4,12H2,1-2H3
• InChIKey: XEMFCDJYAUSCRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7889285
• LogD (pH = 7.4): 3.788964
• Log P: 3.7889645
• 摩尔折射率: 119.266 cm^3
• 极化性: 39.24663 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.22
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5