3-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole

• ChemBase编号: 594812
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H16N6/c1-11-7-16(21(2)20-11)22-10-18-19-15(22)8-12-9-17-14-6-4-3-5-13(12)14/h3-7,9-10,17H,8H2,1-2H3
• InChIKey: PKOZSQMQQVJVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole
• IUPAC传统名: 3-{[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl}-1H-indole
• 别名: 3-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.228365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4713717
• LogD (pH = 7.4): 1.4805285
• Log P: 1.4806464
• 摩尔折射率: 107.2199 cm^3
• 极化性: 32.742203 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.78
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3